4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid

C31H26ClF2NO5 — CID 66775302

IUPAC4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Oc1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C31H26ClF2NO5/c32-24-12-17-27(30(37)38)28(19-24)39-25-13-8-22(9-14-25)20-35(18-4-7-21-5-2-1-3-6-21)29(36)23-10-15-26(16-11-23)40-31(33)34/h1-3,5-6,8-17,19,31H,4,7,18,20H2,(H,37,38)
InChIKeyQKXOQYUBFMXFPE-UHFFFAOYSA-N
MW566.00 g/mol
LogP7.71
Rot. Bonds12

About 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid

4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid (PubChem CID 66775302) has the molecular formula C31H26ClF2NO5 and a molecular weight of 566.00 g/mol. Its IUPAC name is 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid
PubChem CID66775302
Molecular FormulaC31H26ClF2NO5
Molecular Weight566.00 g/mol
Exact Mass565.15
IUPAC Name4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Oc1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C31H26ClF2NO5/c32-24-12-17-27(30(37)38)28(19-24)39-25-13-8-22(9-14-25)20-35(18-4-7-21-5-2-1-3-6-21)29(36)23-10-15-26(16-11-23)40-31(33)34/h1-3,5-6,8-17,19,31H,4,7,18,20H2,(H,37,38)
InChIKeyQKXOQYUBFMXFPE-UHFFFAOYSA-N
XLogP7.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid with MolForge

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Related Compounds

N-(3-aminopropyl)-N-benzyl-3-(difluoromethoxy)benzamide;hydrochloride
CID 120649019
2-[4-[[(4-hydroxy-3,5-dimethylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]-5-methoxybenzoic acid
CID 66775363
methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate
CID 121482237
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 11663429
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
4-methyl-2-[4-[[2-methylbutanoyl-[3-(3-methylphenyl)propyl]amino]methyl]phenoxy]benzoic acid
CID 66774504
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid?
The IUPAC name of 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid (CID 66775302) is 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid is O=C(O)c1ccc(Cl)cc1Oc1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid?
The InChIKey is QKXOQYUBFMXFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2NO5/c32-24-12-17-27(30(37)38)28(19-24)39-25-13-8-22(9-14-25)20-35(18-4-7-21-5-2-1-3-6-21)29(36)23-10-15-26(16-11-23)40-31(33)34/h1-3,5-6,8-17,19,31H,4,7,18,20H2,(H,37,38).
What are the key properties of 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid?
4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid has a molecular weight of 566.00 g/mol, XLogP of 7.71, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 66775302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).