(E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C23H25FN2O5 — CID 55639593

IUPAC(E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)cc2C(=O)N2CCCC2)cc1F
InChIInChI=1S/C23H25FN2O5/c1-29-19-8-6-15(12-17(19)24)7-9-22(27)25-18-14-21(31-3)20(30-2)13-16(18)23(28)26-10-4-5-11-26/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,27)/b9-7+
InChIKeyFAHSZSPPVLYEPC-VQHVLOKHSA-N
MW428.46 g/mol
LogP3.74
Rot. Bonds7

About (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 55639593) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID55639593
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name(E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)cc2C(=O)N2CCCC2)cc1F
InChIInChI=1S/C23H25FN2O5/c1-29-19-8-6-15(12-17(19)24)7-9-22(27)25-18-14-21(31-3)20(30-2)13-16(18)23(28)26-10-4-5-11-26/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,27)/b9-7+
InChIKeyFAHSZSPPVLYEPC-VQHVLOKHSA-N
XLogP3.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.74
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

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 55638944
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(piperidine-1-carbonyl)phenyl]prop-2-enamide
CID 6234232
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 166406023
(E)-3-(2-cyanophenyl)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 55639596
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 45427989
2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-6-methylbenzamide
CID 103597998
N-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55737442
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 126781131
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
(E)-N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55727276
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide
CID 60602066

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 55639593) is (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(OC)c(OC)cc2C(=O)N2CCCC2)cc1F.
What is the InChIKey of (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is FAHSZSPPVLYEPC-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-29-19-8-6-15(12-17(19)24)7-9-22(27)25-18-14-21(31-3)20(30-2)13-16(18)23(28)26-10-4-5-11-26/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,25,27)/b9-7+.
What are the key properties of (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 428.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55639593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).