4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid

C27H28ClNO4 — CID 25270477

IUPAC4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid
SMILESCCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C27H28ClNO4/c1-3-4-15-33-25-12-10-22(28)17-24(25)26(30)29-14-13-19-5-7-20(8-6-19)23-11-9-21(27(31)32)16-18(23)2/h5-12,16-17H,3-4,13-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyIDUASMSHUOENRF-UHFFFAOYSA-N
MW465.98 g/mol
LogP6.17
Rot. Bonds10

About 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid

4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid (PubChem CID 25270477) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid
PubChem CID25270477
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Name4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid
SMILESCCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1
InChIInChI=1S/C27H28ClNO4/c1-3-4-15-33-25-12-10-22(28)17-24(25)26(30)29-14-13-19-5-7-20(8-6-19)23-11-9-21(27(31)32)16-18(23)2/h5-12,16-17H,3-4,13-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyIDUASMSHUOENRF-UHFFFAOYSA-N
XLogP6.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 25271162
2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid
CID 25267333
4-[4-[2-[(5-chloro-2-propan-2-yloxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 58148767
tert-butyl 4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoate;ethane
CID 143794503
(2S)-2-amino-3-[4-[2-[[5-chloro-2-(2-methoxyethoxy)benzoyl]amino]ethyl]phenyl]propanoic acid
CID 70592948
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
4-(2-acetamidoethyl)-N-[3-(4-chloro-2-methylphenoxy)propyl]benzamide
CID 47071541
4-[(5-chloro-2-propoxybenzoyl)amino]butanoic acid
CID 119170646
2-butoxy-5-chlorobenzohydrazide
CID 54795706
2-[4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]phenyl]acetic acid
CID 25269110
4-[2-[[5-chloro-2-(ethylamino)benzoyl]amino]ethyl]benzoic acid
CID 70530914

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid (CID 25270477) is 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid is CCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(C(=O)O)cc2C)cc1.
What is the InChIKey of 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid?
The InChIKey is IDUASMSHUOENRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-3-4-15-33-25-12-10-22(28)17-24(25)26(30)29-14-13-19-5-7-20(8-6-19)23-11-9-21(27(31)32)16-18(23)2/h5-12,16-17H,3-4,13-15H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid?
4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid has a molecular weight of 465.98 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 25270477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).