2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid

C19H18N2O4 — CID 126826947

IUPAC2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C(=O)C=Cc2cc(C#N)n(C)c2C)cc1CC(=O)O
InChIInChI=1S/C19H18N2O4/c1-12-13(9-16(11-20)21(12)2)4-6-17(22)14-5-7-18(25-3)15(8-14)10-19(23)24/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyQLCDBVZBVCARPE-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.74
Rot. Bonds6

About 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid

2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid (PubChem CID 126826947) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid
PubChem CID126826947
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid
SMILESCOc1ccc(C(=O)C=Cc2cc(C#N)n(C)c2C)cc1CC(=O)O
InChIInChI=1S/C19H18N2O4/c1-12-13(9-16(11-20)21(12)2)4-6-17(22)14-5-7-18(25-3)15(8-14)10-19(23)24/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyQLCDBVZBVCARPE-UHFFFAOYSA-N
XLogP2.74
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(3-bromophenyl)-3-oxoprop-1-enyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 8832718
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
2-[[2-methoxy-5-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 9037385
2-[[5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methylsulfanyl]acetic acid
CID 7598215
2-[[2-methoxy-5-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560822
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
2-[2-methoxy-5-[(E)-3-(1H-pyrazol-4-yl)prop-2-enoyl]phenyl]acetonitrile
CID 166232831
(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19559414
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112158
2-[4-[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetonitrile
CID 6214329
2-[[2-methoxy-5-[(E)-3-(4-prop-2-enoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 16560821

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid (CID 126826947) is 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid is COc1ccc(C(=O)C=Cc2cc(C#N)n(C)c2C)cc1CC(=O)O.
What is the InChIKey of 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid?
The InChIKey is QLCDBVZBVCARPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12-13(9-16(11-20)21(12)2)4-6-17(22)14-5-7-18(25-3)15(8-14)10-19(23)24/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid?
2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid has a molecular weight of 338.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-cyano-1,2-dimethylpyrrol-3-yl)prop-2-enoyl]-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 126826947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).