2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C21H21NO5 — CID 21084721

IUPAC2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(OC)c2)c1
InChIInChI=1S/C21H21NO5/c1-26-15-6-3-5-13(11-15)14-9-10-18(19(12-14)27-2)22-20(23)16-7-4-8-17(16)21(24)25/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyOOHRWJVEUNNVTP-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.87
Rot. Bonds6

About 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084721) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084721
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(OC)c2)c1
InChIInChI=1S/C21H21NO5/c1-26-15-6-3-5-13(11-15)14-9-10-18(19(12-14)27-2)22-20(23)16-7-4-8-17(16)21(24)25/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyOOHRWJVEUNNVTP-UHFFFAOYSA-N
XLogP3.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084721) is 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(OC)c2)c1.
What is the InChIKey of 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is OOHRWJVEUNNVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-15-6-3-5-13(11-15)14-9-10-18(19(12-14)27-2)22-20(23)16-7-4-8-17(16)21(24)25/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 367.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).