4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid

C20H22ClNO5 — CID 67042254

IUPAC4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid
SMILESCCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C
InChIInChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyZWBXDTPGJLLDCM-UHFFFAOYSA-N
MW391.85 g/mol
LogP4.78
Rot. Bonds7

About 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid

4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid (PubChem CID 67042254) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid
PubChem CID67042254
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid
SMILESCCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C
InChIInChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyZWBXDTPGJLLDCM-UHFFFAOYSA-N
XLogP4.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid (CID 67042254) is 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid is CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C.
What is the InChIKey of 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid?
The InChIKey is ZWBXDTPGJLLDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-5-26-18-16(21)9-13(10-17(18)27-11(2)3)19(23)22-14-6-7-15(20(24)25)12(4)8-14/h6-11H,5H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid?
4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid has a molecular weight of 391.85 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-ethoxy-5-propan-2-yloxybenzoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 67042254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).