2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid

C25H31NO4 — CID 72725126

IUPAC2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid
SMILESCCC1CCC(C(=O)N(c2cc(Oc3ccccc3)ccc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H31NO4/c1-4-18-10-12-19(13-11-18)24(27)26(17(2)3)23-16-21(14-15-22(23)25(28)29)30-20-8-6-5-7-9-20/h5-9,14-19H,4,10-13H2,1-3H3,(H,28,29)
InChIKeyBCZNPWZTAILRKT-UHFFFAOYSA-N
MW409.53 g/mol
LogP6.13
Rot. Bonds7

About 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid

2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid (PubChem CID 72725126) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid
PubChem CID72725126
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid
SMILESCCC1CCC(C(=O)N(c2cc(Oc3ccccc3)ccc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H31NO4/c1-4-18-10-12-19(13-11-18)24(27)26(17(2)3)23-16-21(14-15-22(23)25(28)29)30-20-8-6-5-7-9-20/h5-9,14-19H,4,10-13H2,1-3H3,(H,28,29)
InChIKeyBCZNPWZTAILRKT-UHFFFAOYSA-N
XLogP6.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid?
The IUPAC name of 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid (CID 72725126) is 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid.
What is the SMILES notation for 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid?
The canonical SMILES for 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid is CCC1CCC(C(=O)N(c2cc(Oc3ccccc3)ccc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid?
The InChIKey is BCZNPWZTAILRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-4-18-10-12-19(13-11-18)24(27)26(17(2)3)23-16-21(14-15-22(23)25(28)29)30-20-8-6-5-7-9-20/h5-9,14-19H,4,10-13H2,1-3H3,(H,28,29).
What are the key properties of 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid?
2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid has a molecular weight of 409.53 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid is sourced from PubChem (CID 72725126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).