[4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone

C20H16ClNO — CID 11151401

IUPAC[4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone
SMILESC=CCn1cc(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16ClNO/c1-2-12-22-13-18(15-8-10-17(21)11-9-15)19(14-22)20(23)16-6-4-3-5-7-16/h2-11,13-14H,1,12H2
InChIKeyJWIZCOIHMWTPAX-UHFFFAOYSA-N
MW321.81 g/mol
LogP5.23
Rot. Bonds5

About [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone

[4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone (PubChem CID 11151401) has the molecular formula C20H16ClNO and a molecular weight of 321.81 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone
PubChem CID11151401
Molecular FormulaC20H16ClNO
Molecular Weight321.81 g/mol
Exact Mass321.09
IUPAC Name[4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone
SMILESC=CCn1cc(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16ClNO/c1-2-12-22-13-18(15-8-10-17(21)11-9-15)19(14-22)20(23)16-6-4-3-5-7-16/h2-11,13-14H,1,12H2
InChIKeyJWIZCOIHMWTPAX-UHFFFAOYSA-N
XLogP5.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.81
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-chlorophenyl)-1-ethylpyrrol-3-yl]-phenylmethanone
CID 11289849
bis[1-(hydroxymethyl)-4-phenylpyrrol-3-yl]methanone
CID 174504769
4-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]pyrrole-3-carboxylic acid
CID 14739396
(3-chlorophenyl)-(1-methyl-4-phenylpyrrol-3-yl)methanone
CID 101047208
[3-(4-chlorophenyl)-1-methylpyrrol-2-yl]-phenylmethanone
CID 19021727
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
2-(4-chlorobenzoyl)-N,N-bis(prop-2-enyl)benzamide
CID 112811410
[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-phenylmethanone
CID 12737865
chloroethene;diphenylmethanone
CID 159955636
(3-benzoyl-4-chlorophenyl)-(4-chlorophenyl)methanone
CID 18951954
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
(4-chlorophenyl)-phenylmethanone;propan-2-one
CID 175521712

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone?
The IUPAC name of [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone (CID 11151401) is [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone is C=CCn1cc(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone?
The InChIKey is JWIZCOIHMWTPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO/c1-2-12-22-13-18(15-8-10-17(21)11-9-15)19(14-22)20(23)16-6-4-3-5-7-16/h2-11,13-14H,1,12H2.
What are the key properties of [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone?
[4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone has a molecular weight of 321.81 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-1-prop-2-enylpyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 11151401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).