methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate

C22H19ClN2O5 — CID 76602958

IUPACmethyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccn1-c1ccc(Cl)cc1C(=O)c1nccc(OC)c1OC
InChIInChI=1S/C22H19ClN2O5/c1-28-18-10-11-24-20(22(18)30-3)21(27)16-13-14(23)6-8-17(16)25-12-4-5-15(25)7-9-19(26)29-2/h4-13H,1-3H3
InChIKeyDFHGRXXKIQWNFQ-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.96
Rot. Bonds7

About methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate

methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate (PubChem CID 76602958) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate
PubChem CID76602958
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Namemethyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccn1-c1ccc(Cl)cc1C(=O)c1nccc(OC)c1OC
InChIInChI=1S/C22H19ClN2O5/c1-28-18-10-11-24-20(22(18)30-3)21(27)16-13-14(23)6-8-17(16)25-12-4-5-15(25)7-9-19(26)29-2/h4-13H,1-3H3
InChIKeyDFHGRXXKIQWNFQ-UHFFFAOYSA-N
XLogP3.96
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-[4-chloro-2-[(3-fluoro-2-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoate
CID 76602853
CID 101400440
CID 101400440
(E)-3-[1-[4-chloro-2-[(2-fluoro-3-methoxyphenyl)-hydroxymethyl]phenyl]pyrrol-2-yl]prop-2-enoic acid
CID 68925792
methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylprop-1-enyl)pyrrol-2-yl]prop-2-enoate
CID 68918930
1-[4-chloro-2-(2-methoxycyclohexa-1,3-diene-1-carbonyl)phenyl]pyrrole-2-carbaldehyde
CID 143456187
methyl 3-[1-[4-chloro-2-[(2,3-dimethoxyphenyl)-hydroxymethyl]phenyl]-5-(2-methylpropyl)pyrrol-2-yl]prop-2-enoate
CID 68919865
3-[(5-chloro-2-methoxybenzoyl)amino]pyrazine-2-carboxylic acid
CID 63261817
[5-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]-(2,3-dimethoxyphenyl)methanone;[5-chloro-2-[2-(hydroxymethyl)-4,5-dimethylimidazol-1-yl]phenyl]-(2,3-dimethoxyphenyl)methanone
CID 68919342
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3958807
methyl 3-(5-chloro-3-fluoro-2-pyridinyl)prop-2-enoate
CID 169478798
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3572810

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate (CID 76602958) is methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate is COC(=O)C=Cc1cccn1-c1ccc(Cl)cc1C(=O)c1nccc(OC)c1OC.
What is the InChIKey of methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate?
The InChIKey is DFHGRXXKIQWNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c1-28-18-10-11-24-20(22(18)30-3)21(27)16-13-14(23)6-8-17(16)25-12-4-5-15(25)7-9-19(26)29-2/h4-13H,1-3H3.
What are the key properties of methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate?
methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate has a molecular weight of 426.86 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-chloro-2-(3,4-dimethoxypyridine-2-carbonyl)phenyl]pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 76602958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).