4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid

C36H41NO6 — CID 59437415

IUPAC4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(/C=C/c2ccccc2OCCCCCN2CCCCC2=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H41NO6/c38-34-10-4-6-24-37(34)23-5-1-7-25-43-33-9-3-2-8-30(33)18-15-28(26-29-16-21-32(22-17-29)36(41)42)12-11-27-13-19-31(20-14-27)35(39)40/h2-3,8-9,13-22,28H,1,4-7,10-12,23-26H2,(H,39,40)(H,41,42)/b18-15+
InChIKeyURXPWZXQJYIPSU-OBGWFSINSA-N
MW583.73 g/mol
LogP7.15
Rot. Bonds16

About 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid

4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid (PubChem CID 59437415) has the molecular formula C36H41NO6 and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
PubChem CID59437415
Molecular FormulaC36H41NO6
Molecular Weight583.73 g/mol
Exact Mass583.29
IUPAC Name4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(/C=C/c2ccccc2OCCCCCN2CCCCC2=O)Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C36H41NO6/c38-34-10-4-6-24-37(34)23-5-1-7-25-43-33-9-3-2-8-30(33)18-15-28(26-29-16-21-32(22-17-29)36(41)42)12-11-27-13-19-31(20-14-27)35(39)40/h2-3,8-9,13-22,28H,1,4-7,10-12,23-26H2,(H,39,40)(H,41,42)/b18-15+
InChIKeyURXPWZXQJYIPSU-OBGWFSINSA-N
XLogP7.15
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]pent-4-enyl]benzoic acid
CID 59437432
4-[3-[(4-carboxyphenyl)methyl]-5-[2-(6-phenylhexoxy)phenyl]pent-4-enyl]benzoic acid
CID 68660886
4-[(E)-2-(2-phenylethyl)-4-[2-(3-phenylpropoxy)phenyl]but-3-enyl]benzoic acid
CID 141176390
4-[3-[(4-carboxyphenyl)methyl]-5-(2-hexoxyphenyl)pent-4-enyl]benzoic acid
CID 68660820
4-[(E)-2-[2-(4-acetylphenyl)ethyl]-4-(2-propoxyphenyl)but-3-enyl]benzoic acid
CID 70316089
4-[5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoic acid
CID 123773320
4-[(Z)-2-[2-(carboxymethylamino)ethyl]-4-[2-(5-phenylpentoxy)phenyl]but-3-enyl]benzoic acid
CID 68709405
4-[6-carboxy-2-[(E)-2-[2-(5-pyrrol-1-ylpentoxy)phenyl]ethenyl]hexyl]benzoic acid
CID 59210640
4-[2-[(E)-2-[2-(5-bromopentoxy)phenyl]ethenyl]-6-carboxyhexyl]benzoic acid
CID 59210706
4-[6-carboxy-2-[(E)-2-[2-[5-(2,6-dimethylmorpholin-4-yl)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210725
4-[6-carboxy-2-[(E)-2-[2-[5-(dimethylamino)pentoxy]phenyl]ethenyl]hexyl]benzoic acid
CID 59210586
methyl 4-[(E)-5-[2-(3-bromopropoxy)phenyl]-3-[(4-methoxycarbonylphenyl)methyl]pent-4-enyl]benzoate
CID 59437413

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid (CID 59437415) is 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid is O=C(O)c1ccc(CCC(/C=C/c2ccccc2OCCCCCN2CCCCC2=O)Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid?
The InChIKey is URXPWZXQJYIPSU-OBGWFSINSA-N. The full InChI is InChI=1S/C36H41NO6/c38-34-10-4-6-24-37(34)23-5-1-7-25-43-33-9-3-2-8-30(33)18-15-28(26-29-16-21-32(22-17-29)36(41)42)12-11-27-13-19-31(20-14-27)35(39)40/h2-3,8-9,13-22,28H,1,4-7,10-12,23-26H2,(H,39,40)(H,41,42)/b18-15+.
What are the key properties of 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid?
4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid has a molecular weight of 583.73 g/mol, XLogP of 7.15, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(4-carboxyphenyl)methyl]-5-[2-[5-(2-oxopiperidin-1-yl)pentoxy]phenyl]pent-4-enyl]benzoic acid is sourced from PubChem (CID 59437415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).