2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate

C86H93Cl4N5O17 — CID 159470843

IUPAC2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate
SMILESC1CCNCC1.C=CCOC(=O)N1CCN(C(=O)c2ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c2Cl)CC1.COc1ccc(COc2ccc(C(=O)Cl)c(Cl)c2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)N3CCNCC3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H33ClN2O7.C27H29ClN2O5.C23H20Cl2O5.C5H11N/c1-4-19-39-31(36)34-17-15-33(16-18-34)30(35)26-13-14-27(40-20-22-5-9-24(37-2)10-6-22)29(28(26)32)41-21-23-7-11-25(38-3)12-8-23;1-32-21-7-3-19(4-8-21)17-34-24-12-11-23(27(31)30-15-13-29-14-16-30)25(28)26(24)35-18-20-5-9-22(33-2)10-6-20;1-27-17-7-3-15(4-8-17)13-29-20-12-11-19(23(25)26)21(24)22(20)30-14-16-5-9-18(28-2)10-6-16;1-2-4-6-5-3-1/h4-14H,1,15-21H2,2-3H3;3-12,29H,13-18H2,1-2H3;3-12H,13-14H2,1-2H3;6H,1-5H2
InChIKeyLVTYQDRBXXEHMR-UHFFFAOYSA-N
MW1610.52 g/mol
LogP16.81
Rot. Bonds29

About 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate

2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate (PubChem CID 159470843) has the molecular formula C86H93Cl4N5O17 and a molecular weight of 1610.52 g/mol. Its IUPAC name is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate
PubChem CID159470843
Molecular FormulaC86H93Cl4N5O17
Molecular Weight1610.52 g/mol
Exact Mass1607.53
IUPAC Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate
SMILESC1CCNCC1.C=CCOC(=O)N1CCN(C(=O)c2ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c2Cl)CC1.COc1ccc(COc2ccc(C(=O)Cl)c(Cl)c2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)N3CCNCC3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H33ClN2O7.C27H29ClN2O5.C23H20Cl2O5.C5H11N/c1-4-19-39-31(36)34-17-15-33(16-18-34)30(35)26-13-14-27(40-20-22-5-9-24(37-2)10-6-22)29(28(26)32)41-21-23-7-11-25(38-3)12-8-23;1-32-21-7-3-19(4-8-21)17-34-24-12-11-23(27(31)30-15-13-29-14-16-30)25(28)26(24)35-18-20-5-9-22(33-2)10-6-20;1-27-17-7-3-15(4-8-17)13-29-20-12-11-19(23(25)26)21(24)22(20)30-14-16-5-9-18(28-2)10-6-16;1-2-4-6-5-3-1/h4-14H,1,15-21H2,2-3H3;3-12,29H,13-18H2,1-2H3;3-12H,13-14H2,1-2H3;6H,1-5H2
InChIKeyLVTYQDRBXXEHMR-UHFFFAOYSA-N
XLogP16.81
TPSA222.05 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001610.52
LogP ≤ 516.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
[2-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 86746099
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone
CID 159258985
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
[(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 154612315
1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one
CID 159938240
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 71260018
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 58374002
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
CID 90127260
1,4-dimethoxybenzene;1-piperazin-1-ylprop-2-en-1-one
CID 174975795
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide
CID 90127440
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate?
The IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate (CID 159470843) is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate is C1CCNCC1.C=CCOC(=O)N1CCN(C(=O)c2ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c2Cl)CC1.COc1ccc(COc2ccc(C(=O)Cl)c(Cl)c2OCc2ccc(OC)cc2)cc1.COc1ccc(COc2ccc(C(=O)N3CCNCC3)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate?
The InChIKey is LVTYQDRBXXEHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O7.C27H29ClN2O5.C23H20Cl2O5.C5H11N/c1-4-19-39-31(36)34-17-15-33(16-18-34)30(35)26-13-14-27(40-20-22-5-9-24(37-2)10-6-22)29(28(26)32)41-21-23-7-11-25(38-3)12-8-23;1-32-21-7-3-19(4-8-21)17-34-24-12-11-23(27(31)30-15-13-29-14-16-30)25(28)26(24)35-18-20-5-9-22(33-2)10-6-20;1-27-17-7-3-15(4-8-17)13-29-20-12-11-19(23(25)26)21(24)22(20)30-14-16-5-9-18(28-2)10-6-16;1-2-4-6-5-3-1/h4-14H,1,15-21H2,2-3H3;3-12,29H,13-18H2,1-2H3;3-12H,13-14H2,1-2H3;6H,1-5H2.
What are the key properties of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate?
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate has a molecular weight of 1610.52 g/mol, XLogP of 16.81, 29 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl chloride;[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-piperazin-1-ylmethanone;piperidine;prop-2-enyl 4-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 159470843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).