1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde

C19H16ClNO3 — CID 143456187

IUPAC1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde
SMILESCOC1=C(C(=O)c2cc(Cl)ccc2-n2cccc2C=O)CCC=C1
InChIInChI=1S/C19H16ClNO3/c1-24-18-7-3-2-6-15(18)19(23)16-11-13(20)8-9-17(16)21-10-4-5-14(21)12-22/h3-5,7-12H,2,6H2,1H3
InChIKeyRCRPVSGIKZTKOQ-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde

1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde (PubChem CID 143456187) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde
PubChem CID143456187
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde
SMILESCOC1=C(C(=O)c2cc(Cl)ccc2-n2cccc2C=O)CCC=C1
InChIInChI=1S/C19H16ClNO3/c1-24-18-7-3-2-6-15(18)19(23)16-11-13(20)8-9-17(16)21-10-4-5-14(21)12-22/h3-5,7-12H,2,6H2,1H3
InChIKeyRCRPVSGIKZTKOQ-UHFFFAOYSA-N
XLogP4.38
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate
CID 76602958
methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate
CID 76602853
(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid
CID 68925792
1-(5-chloro-2-methoxyphenyl)-2-oxopyridine-3-carboxylic acid
CID 94288870
(5-chloro-2-methoxyphenyl)-(cyclohexen-1-yl)methanone
CID 62077963
[5-chloro-2-(5-methylimidazol-1-yl)phenyl]-(2-fluorophenyl)methanone
CID 21497352
(5-chloro-2-methoxyphenyl)-(2,4-dichlorophenyl)methanone
CID 63492522
2-[1-[3-[1-[4-chloro-2-[hydroxy-(3-methoxyphenyl)methyl]phenyl]pyrrol-2-yl]prop-2-enoyloxy]piperidin-4-yl]acetic acid
CID 68918714
5-chloro-2-(4-methoxynaphthalen-1-yl)benzaldehyde
CID 66158473
ethyl 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]acetate
CID 68917169
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde
CID 82062228
methyl 5-chloro-1-formyl-2,3-dihydroindole-3-carboxylate
CID 101231670

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde (CID 143456187) is 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde is COC1=C(C(=O)c2cc(Cl)ccc2-n2cccc2C=O)CCC=C1.
What is the InChIKey of 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde?
The InChIKey is RCRPVSGIKZTKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-24-18-7-3-2-6-15(18)19(23)16-11-13(20)8-9-17(16)21-10-4-5-14(21)12-22/h3-5,7-12H,2,6H2,1H3.
What are the key properties of 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde?
1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde has a molecular weight of 341.79 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 143456187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).