2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid

C30H31ClN2O5 — CID 25267333

IUPAC2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid
SMILESCCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(OC(C)(C)C(=O)O)c(C#N)c2)cc1
InChIInChI=1S/C30H31ClN2O5/c1-4-5-16-37-27-13-11-24(31)18-25(27)28(34)33-15-14-20-6-8-21(9-7-20)22-10-12-26(23(17-22)19-32)38-30(2,3)29(35)36/h6-13,17-18H,4-5,14-16H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyPJQXKLNIHSOKCN-UHFFFAOYSA-N
MW535.04 g/mol
LogP6.27
Rot. Bonds12

About 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid

2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid (PubChem CID 25267333) has the molecular formula C30H31ClN2O5 and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid
PubChem CID25267333
Molecular FormulaC30H31ClN2O5
Molecular Weight535.04 g/mol
Exact Mass534.19
IUPAC Name2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid
SMILESCCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(OC(C)(C)C(=O)O)c(C#N)c2)cc1
InChIInChI=1S/C30H31ClN2O5/c1-4-5-16-37-27-13-11-24(31)18-25(27)28(34)33-15-14-20-6-8-21(9-7-20)22-10-12-26(23(17-22)19-32)38-30(2,3)29(35)36/h6-13,17-18H,4-5,14-16H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyPJQXKLNIHSOKCN-UHFFFAOYSA-N
XLogP6.27
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[2-chloro-4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 25267684
2-butoxy-5-chloro-N-(2-phenylethyl)benzamide
CID 123526498
4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-3-methylbenzoic acid
CID 25270477
2-[2,3-dichloro-4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 25270136
4-[4-[2-[(5-bromo-2-butoxybenzoyl)amino]ethyl]phenyl]benzoic acid
CID 25271162
2-[4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-methoxyphenyl]phenoxy]-2-methylpropanoic acid
CID 58148748
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
2-[4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]phenyl]acetic acid
CID 25269110
(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
butyl 2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-cyanophenyl]acetate
CID 86669063

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid (CID 25267333) is 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid is CCCCOc1ccc(Cl)cc1C(=O)NCCc1ccc(-c2ccc(OC(C)(C)C(=O)O)c(C#N)c2)cc1.
What is the InChIKey of 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid?
The InChIKey is PJQXKLNIHSOKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O5/c1-4-5-16-37-27-13-11-24(31)18-25(27)28(34)33-15-14-20-6-8-21(9-7-20)22-10-12-26(23(17-22)19-32)38-30(2,3)29(35)36/h6-13,17-18H,4-5,14-16H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid?
2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid has a molecular weight of 535.04 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]ethyl]phenyl]-2-cyanophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 25267333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).