(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid

C20H16ClNO3 — CID 87834674

IUPAC(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1Cn1c2cccccc-2c(/C=C/C(=O)O)c1=O
InChIInChI=1S/C20H16ClNO3/c1-13-11-15(21)8-7-14(13)12-22-18-6-4-2-3-5-16(18)17(20(22)25)9-10-19(23)24/h2-11H,12H2,1H3,(H,23,24)/b10-9+
InChIKeyKAPHBHHDBHVYPY-MDZDMXLPSA-N
MW353.81 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid

(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid (PubChem CID 87834674) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid
PubChem CID87834674
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid
SMILESCc1cc(Cl)ccc1Cn1c2cccccc-2c(/C=C/C(=O)O)c1=O
InChIInChI=1S/C20H16ClNO3/c1-13-11-15(21)8-7-14(13)12-22-18-6-4-2-3-5-16(18)17(20(22)25)9-10-19(23)24/h2-11H,12H2,1H3,(H,23,24)/b10-9+
InChIKeyKAPHBHHDBHVYPY-MDZDMXLPSA-N
XLogP4.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid (CID 87834674) is (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid is Cc1cc(Cl)ccc1Cn1c2cccccc-2c(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid?
The InChIKey is KAPHBHHDBHVYPY-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-13-11-15(21)8-7-14(13)12-22-18-6-4-2-3-5-16(18)17(20(22)25)9-10-19(23)24/h2-11H,12H2,1H3,(H,23,24)/b10-9+.
What are the key properties of (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid has a molecular weight of 353.81 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-chloro-2-methylphenyl)methyl]-2-oxocyclohepta[b]pyrrol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 87834674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).