2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid

C27H29ClN2O5 — CID 57396747

IUPAC2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid
SMILESCCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H29ClN2O5/c1-3-4-13-29-27(33)20-8-12-23(22(16-20)30-17-18-5-9-21(28)10-6-18)35-24-11-7-19(15-26(31)32)14-25(24)34-2/h5-12,14,16,30H,3-4,13,15,17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyQBFZDOCPZLDATI-UHFFFAOYSA-N
MW496.99 g/mol
LogP5.91
Rot. Bonds12

About 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid

2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid (PubChem CID 57396747) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid
PubChem CID57396747
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC Name2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid
SMILESCCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C27H29ClN2O5/c1-3-4-13-29-27(33)20-8-12-23(22(16-20)30-17-18-5-9-21(28)10-6-18)35-24-11-7-19(15-26(31)32)14-25(24)34-2/h5-12,14,16,30H,3-4,13,15,17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyQBFZDOCPZLDATI-UHFFFAOYSA-N
XLogP5.91
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid (CID 57396747) is 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid is CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid?
The InChIKey is QBFZDOCPZLDATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O5/c1-3-4-13-29-27(33)20-8-12-23(22(16-20)30-17-18-5-9-21(28)10-6-18)35-24-11-7-19(15-26(31)32)14-25(24)34-2/h5-12,14,16,30H,3-4,13,15,17H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid?
2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid has a molecular weight of 496.99 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(butylcarbamoyl)-2-[(4-chlorophenyl)methylamino]phenoxy]-3-methoxyphenyl]acetic acid is sourced from PubChem (CID 57396747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).