4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid

C25H30ClNO5 — CID 67788758

IUPAC4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid
SMILESCCCCCCC=COc1ccc(C(=O)Nc2ccccc2OCCCC(=O)O)cc1Cl
InChIInChI=1S/C25H30ClNO5/c1-2-3-4-5-6-9-16-31-22-15-14-19(18-20(22)26)25(30)27-21-11-7-8-12-23(21)32-17-10-13-24(28)29/h7-9,11-12,14-16,18H,2-6,10,13,17H2,1H3,(H,27,30)(H,28,29)
InChIKeyJQZMYRZNWXFLEE-UHFFFAOYSA-N
MW459.97 g/mol
LogP6.70
Rot. Bonds14

About 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid

4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid (PubChem CID 67788758) has the molecular formula C25H30ClNO5 and a molecular weight of 459.97 g/mol. Its IUPAC name is 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid
PubChem CID67788758
Molecular FormulaC25H30ClNO5
Molecular Weight459.97 g/mol
Exact Mass459.18
IUPAC Name4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid
SMILESCCCCCCC=COc1ccc(C(=O)Nc2ccccc2OCCCC(=O)O)cc1Cl
InChIInChI=1S/C25H30ClNO5/c1-2-3-4-5-6-9-16-31-22-15-14-19(18-20(22)26)25(30)27-21-11-7-8-12-23(21)32-17-10-13-24(28)29/h7-9,11-12,14-16,18H,2-6,10,13,17H2,1H3,(H,27,30)(H,28,29)
InChIKeyJQZMYRZNWXFLEE-UHFFFAOYSA-N
XLogP6.70
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
2-[2-[(3,4-dichlorobenzoyl)amino]phenoxy]acetic acid
CID 22554
3,5-dichloro-N-(2-ethoxyphenyl)-4-pentoxybenzamide
CID 18848414
4-[2-(1H-indole-5-carbonylamino)phenoxy]butanoic acid
CID 139632495
4-butoxy-3-methoxy-N-(2-propoxyphenyl)benzamide
CID 26897955
3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
CID 70460243
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
3-amino-4-propoxy-N-(2-propoxyphenyl)benzamide
CID 110499861
3-bromo-N-[2-(3-phenylpropoxy)phenyl]-4-propoxybenzamide
CID 17131493
4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 14476002

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid (CID 67788758) is 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid is CCCCCCC=COc1ccc(C(=O)Nc2ccccc2OCCCC(=O)O)cc1Cl.
What is the InChIKey of 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid?
The InChIKey is JQZMYRZNWXFLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO5/c1-2-3-4-5-6-9-16-31-22-15-14-19(18-20(22)26)25(30)27-21-11-7-8-12-23(21)32-17-10-13-24(28)29/h7-9,11-12,14-16,18H,2-6,10,13,17H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid?
4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid has a molecular weight of 459.97 g/mol, XLogP of 6.70, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-chloro-4-oct-1-enoxybenzoyl)amino]phenoxy]butanoic acid is sourced from PubChem (CID 67788758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).