N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide

C22H18Cl2N2O4 — CID 1291185

IUPACN-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-13-10-16(6-7-18(13)26-22(28)19-4-3-9-30-19)25-20(27)8-5-14-11-15(23)12-17(24)21(14)29-2/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyCRSCROSRMBAYJZ-UHFFFAOYSA-N
MW445.30 g/mol
LogP5.81
Rot. Bonds6

About N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide

N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide (PubChem CID 1291185) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide
PubChem CID1291185
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC NameN-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide
SMILESCOc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1
InChIInChI=1S/C22H18Cl2N2O4/c1-13-10-16(6-7-18(13)26-22(28)19-4-3-9-30-19)25-20(27)8-5-14-11-15(23)12-17(24)21(14)29-2/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKeyCRSCROSRMBAYJZ-UHFFFAOYSA-N
XLogP5.81
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.81
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

N-[2-chloro-4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]furan-2-carboxamide
CID 1348018
(E)-N-(4-bromo-2-methylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1397404
N-[2-methyl-4-(methylamino)phenyl]furan-2-carboxamide
CID 91677831
N-(3-acetylphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1422060
N-(4-bromophenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1395964
3-(3,5-dichloro-2-methoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4004961
3-chloro-N-[3-[[(E)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 2066848
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 1421909
N-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-methylphenyl]furan-2-carboxamide
CID 1086039
N-[2-methyl-4-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1141339
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 1397507
N-(4-benzamido-3-methylphenyl)-3,5-dichloro-2-methoxybenzamide
CID 22778979

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide (CID 1291185) is N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1.
What is the InChIKey of N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide?
The InChIKey is CRSCROSRMBAYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-13-10-16(6-7-18(13)26-22(28)19-4-3-9-30-19)25-20(27)8-5-14-11-15(23)12-17(24)21(14)29-2/h3-12H,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide?
N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide has a molecular weight of 445.30 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3,5-dichloro-2-methoxyphenyl)prop-2-enoylamino]-2-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 1291185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).