4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid

C35H35NO5 — CID 74061629

IUPAC4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)Cc1ccccc1OCc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C35H35NO5/c37-34(38)12-6-7-23-36(24-29-19-21-31(22-20-29)35(39)40)25-32-10-4-5-11-33(32)41-26-30-17-15-28(16-18-30)14-13-27-8-2-1-3-9-27/h1-5,8-11,13-22H,6-7,12,23-26H2,(H,37,38)(H,39,40)
InChIKeyKVFFVFJFTNUWRM-UHFFFAOYSA-N
MW549.67 g/mol
LogP7.39
Rot. Bonds15

About 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid (PubChem CID 74061629) has the molecular formula C35H35NO5 and a molecular weight of 549.67 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
PubChem CID74061629
Molecular FormulaC35H35NO5
Molecular Weight549.67 g/mol
Exact Mass549.25
IUPAC Name4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)Cc1ccccc1OCc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C35H35NO5/c37-34(38)12-6-7-23-36(24-29-19-21-31(22-20-29)35(39)40)25-32-10-4-5-11-33(32)41-26-30-17-15-28(16-18-30)14-13-27-8-2-1-3-9-27/h1-5,8-11,13-22H,6-7,12,23-26H2,(H,37,38)(H,39,40)
InChIKeyKVFFVFJFTNUWRM-UHFFFAOYSA-N
XLogP7.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-carboxybutyl-[[2-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 23546310
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546299
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546284
4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 10304649
4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 10188686
5-[2-[2-[[4-(2-cyclohexa-1,3-dien-1-ylethyl)phenyl]methoxy]phenyl]ethyl-[(4-formylphenyl)methyl]amino]pentanoic acid;ethane
CID 145046976
4-[(2-prop-2-enylphenoxy)methyl]benzoic acid
CID 2252771

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid (CID 74061629) is 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid is O=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)Cc1ccccc1OCc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid?
The InChIKey is KVFFVFJFTNUWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO5/c37-34(38)12-6-7-23-36(24-29-19-21-31(22-20-29)35(39)40)25-32-10-4-5-11-33(32)41-26-30-17-15-28(16-18-30)14-13-27-8-2-1-3-9-27/h1-5,8-11,13-22H,6-7,12,23-26H2,(H,37,38)(H,39,40).
What are the key properties of 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid has a molecular weight of 549.67 g/mol, XLogP of 7.39, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 74061629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).