3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid

C35H32ClFN2O5 — CID 143278053

IUPAC3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1(NC(=O)Cc2ccc(OCc3ccc(F)cc3)cc2)CC2=CCC=C(c3ccc(Cl)cc3)C=C2C1
InChIInChI=1S/C35H32ClFN2O5/c36-29-10-8-25(9-11-29)26-2-1-3-27-20-35(21-28(27)19-26,34(43)38-17-16-33(41)42)39-32(40)18-23-6-14-31(15-7-23)44-22-24-4-12-30(37)13-5-24/h2-15,19H,1,16-18,20-22H2,(H,38,43)(H,39,40)(H,41,42)
InChIKeyLWMCSEGFSUHTHZ-UHFFFAOYSA-N
MW615.10 g/mol
LogP6.18
Rot. Bonds11

About 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid

3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid (PubChem CID 143278053) has the molecular formula C35H32ClFN2O5 and a molecular weight of 615.10 g/mol. Its IUPAC name is 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid
PubChem CID143278053
Molecular FormulaC35H32ClFN2O5
Molecular Weight615.10 g/mol
Exact Mass614.20
IUPAC Name3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1(NC(=O)Cc2ccc(OCc3ccc(F)cc3)cc2)CC2=CCC=C(c3ccc(Cl)cc3)C=C2C1
InChIInChI=1S/C35H32ClFN2O5/c36-29-10-8-25(9-11-29)26-2-1-3-27-20-35(21-28(27)19-26,34(43)38-17-16-33(41)42)39-32(40)18-23-6-14-31(15-7-23)44-22-24-4-12-30(37)13-5-24/h2-15,19H,1,16-18,20-22H2,(H,38,43)(H,39,40)(H,41,42)
InChIKeyLWMCSEGFSUHTHZ-UHFFFAOYSA-N
XLogP6.18
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.10
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carbonyl]amino]acetic acid
CID 59335621
5-(4-chlorophenyl)-2-[[2-[4-[(3-fluorophenyl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 59335856
N-[2-acetyl-5-(4-chlorophenyl)-1,3-dihydroinden-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 71161157
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988928
6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid
CID 59335782
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(4-fluorophenyl)methyl]methanamine;hydrochloride
CID 17292549
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20986012
3-(3,4-dichlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]propanamide
CID 100596570
4-[2-[3-[(4-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22680888
5-(4-chlorophenyl)-2-[[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 59335787

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid (CID 143278053) is 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)C1(NC(=O)Cc2ccc(OCc3ccc(F)cc3)cc2)CC2=CCC=C(c3ccc(Cl)cc3)C=C2C1.
What is the InChIKey of 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid?
The InChIKey is LWMCSEGFSUHTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClFN2O5/c36-29-10-8-25(9-11-29)26-2-1-3-27-20-35(21-28(27)19-26,34(43)38-17-16-33(41)42)39-32(40)18-23-6-14-31(15-7-23)44-22-24-4-12-30(37)13-5-24/h2-15,19H,1,16-18,20-22H2,(H,38,43)(H,39,40)(H,41,42).
What are the key properties of 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid?
3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid has a molecular weight of 615.10 g/mol, XLogP of 6.18, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-chlorophenyl)-2-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-3,5-dihydro-1H-azulene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143278053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).