2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide

C18H17FN2O4 — CID 60602066

IUPAC2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide
SMILESCOc1cc(NC(=O)/C=C/c2cccc(F)c2)c(C(N)=O)cc1OC
InChIInChI=1S/C18H17FN2O4/c1-24-15-9-13(18(20)23)14(10-16(15)25-2)21-17(22)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3,(H2,20,23)(H,21,22)/b7-6+
InChIKeyUVSMPBMEVPKUHX-VOTSOKGWSA-N
MW344.34 g/mol
LogP2.59
Rot. Bonds6

About 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide (PubChem CID 60602066) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide
PubChem CID60602066
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Name2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide
SMILESCOc1cc(NC(=O)/C=C/c2cccc(F)c2)c(C(N)=O)cc1OC
InChIInChI=1S/C18H17FN2O4/c1-24-15-9-13(18(20)23)14(10-16(15)25-2)21-17(22)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3,(H2,20,23)(H,21,22)/b7-6+
InChIKeyUVSMPBMEVPKUHX-VOTSOKGWSA-N
XLogP2.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 45427989
4,5-dimethoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 71741197
4,5-dimethoxy-2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]benzamide
CID 54112532
(E)-3-(3-aminophenyl)-N-(4-fluoro-2-methoxyphenyl)prop-2-enamide
CID 115343780
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-methylbenzamide
CID 34585271
3-(3,4-dimethoxyphenyl)-N-[2-(3-fluorophenoxy)phenyl]prop-2-enamide
CID 75910605
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
(E)-3-(3-amino-4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39387255
2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-6-methylbenzamide
CID 103597998
(E)-N-(2,4-difluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 2678857
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 34762755

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide?
The IUPAC name of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide (CID 60602066) is 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide.
What is the SMILES notation for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide?
The canonical SMILES for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide is COc1cc(NC(=O)/C=C/c2cccc(F)c2)c(C(N)=O)cc1OC.
What is the InChIKey of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide?
The InChIKey is UVSMPBMEVPKUHX-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-24-15-9-13(18(20)23)14(10-16(15)25-2)21-17(22)7-6-11-4-3-5-12(19)8-11/h3-10H,1-2H3,(H2,20,23)(H,21,22)/b7-6+.
What are the key properties of 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide?
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide has a molecular weight of 344.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzamide is sourced from PubChem (CID 60602066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).