methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate

C30H34ClNO7 — CID 76802846

IUPACmethyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate
SMILESCCOc1ccc(Cc2cc(C3OC(CN(C)c4cccc(C(=O)OC)c4)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C30H34ClNO7/c1-4-38-23-11-8-18(9-12-23)14-21-15-19(10-13-24(21)31)29-28(35)27(34)26(33)25(39-29)17-32(2)22-7-5-6-20(16-22)30(36)37-3/h5-13,15-16,25-29,33-35H,4,14,17H2,1-3H3
InChIKeyLWEJJMRDSWLJOL-UHFFFAOYSA-N
MW556.06 g/mol
LogP3.78
Rot. Bonds9

About methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate

methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate (PubChem CID 76802846) has the molecular formula C30H34ClNO7 and a molecular weight of 556.06 g/mol. Its IUPAC name is methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate
PubChem CID76802846
Molecular FormulaC30H34ClNO7
Molecular Weight556.06 g/mol
Exact Mass555.20
IUPAC Namemethyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate
SMILESCCOc1ccc(Cc2cc(C3OC(CN(C)c4cccc(C(=O)OC)c4)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C30H34ClNO7/c1-4-38-23-11-8-18(9-12-23)14-21-15-19(10-13-24(21)31)29-28(35)27(34)26(33)25(39-29)17-32(2)22-7-5-6-20(16-22)30(36)37-3/h5-13,15-16,25-29,33-35H,4,14,17H2,1-3H3
InChIKeyLWEJJMRDSWLJOL-UHFFFAOYSA-N
XLogP3.78
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.06
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate with MolForge

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Related Compounds

3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]-N-methylbenzamide
CID 58492313
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid
CID 58436550
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]-3-ethylurea
CID 58492300
N-[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]-N-methylacetamide
CID 66885398
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
CID 58436570
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523
2-[4-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]acetic acid
CID 45110100

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate?
The IUPAC name of methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate (CID 76802846) is methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate.
What is the SMILES notation for methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate?
The canonical SMILES for methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate is CCOc1ccc(Cc2cc(C3OC(CN(C)c4cccc(C(=O)OC)c4)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate?
The InChIKey is LWEJJMRDSWLJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClNO7/c1-4-38-23-11-8-18(9-12-23)14-21-15-19(10-13-24(21)31)29-28(35)27(34)26(33)25(39-29)17-32(2)22-7-5-6-20(16-22)30(36)37-3/h5-13,15-16,25-29,33-35H,4,14,17H2,1-3H3.
What are the key properties of methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate?
methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate has a molecular weight of 556.06 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl-methylamino]benzoate is sourced from PubChem (CID 76802846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).