1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one

C26H25ClN4O5 — CID 159938240

IUPAC1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one
SMILESCOc1ccc(COc2ccc(C(=O)CCc3nn[nH]n3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H25ClN4O5/c1-33-19-7-3-17(4-8-19)15-35-23-13-11-21(22(32)12-14-24-28-30-31-29-24)25(27)26(23)36-16-18-5-9-20(34-2)10-6-18/h3-11,13H,12,14-16H2,1-2H3,(H,28,29,30,31)
InChIKeyPZFAASKUPKMNCX-UHFFFAOYSA-N
MW508.96 g/mol
LogP4.84
Rot. Bonds12

About 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one

1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one (PubChem CID 159938240) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one
PubChem CID159938240
Molecular FormulaC26H25ClN4O5
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC Name1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one
SMILESCOc1ccc(COc2ccc(C(=O)CCc3nn[nH]n3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H25ClN4O5/c1-33-19-7-3-17(4-8-19)15-35-23-13-11-21(22(32)12-14-24-28-30-31-29-24)25(27)26(23)36-16-18-5-9-20(34-2)10-6-18/h3-11,13H,12,14-16H2,1-2H3,(H,28,29,30,31)
InChIKeyPZFAASKUPKMNCX-UHFFFAOYSA-N
XLogP4.84
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
CID 160853535
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
[(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 154612315
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
1-[2-hydroxy-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]methoxy]phenyl]ethanone
CID 13368616
(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid
CID 90395237
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methylimino-N-propylacetamide
CID 157141760
3-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]pyridine
CID 58373859
N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride
CID 139576821
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone
CID 159258985
5-[4-(4-methoxyphenyl)butyl]-2H-tetrazole
CID 23614553

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one?
The IUPAC name of 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one (CID 159938240) is 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one?
The canonical SMILES for 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one is COc1ccc(COc2ccc(C(=O)CCc3nn[nH]n3)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one?
The InChIKey is PZFAASKUPKMNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-33-19-7-3-17(4-8-19)15-35-23-13-11-21(22(32)12-14-24-28-30-31-29-24)25(27)26(23)36-16-18-5-9-20(34-2)10-6-18/h3-11,13H,12,14-16H2,1-2H3,(H,28,29,30,31).
What are the key properties of 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one?
1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one has a molecular weight of 508.96 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one is sourced from PubChem (CID 159938240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).