(E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide

C19H18Cl2NO3P — CID 11864836

IUPAC(E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide
SMILESCCO[P@](=O)(C(NC(=O)/C=C/c1ccccc1)=C(Cl)Cl)c1ccccc1
InChIInChI=1S/C19H18Cl2NO3P/c1-2-25-26(24,16-11-7-4-8-12-16)19(18(20)21)22-17(23)14-13-15-9-5-3-6-10-15/h3-14H,2H2,1H3,(H,22,23)/b14-13+/t26-/m0/s1
InChIKeyJKVDAQFPIDSSHK-ODUIWNOOSA-N
MW410.24 g/mol
LogP5.06
Rot. Bonds7

About (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide

(E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide (PubChem CID 11864836) has the molecular formula C19H18Cl2NO3P and a molecular weight of 410.24 g/mol. Its IUPAC name is (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide
PubChem CID11864836
Molecular FormulaC19H18Cl2NO3P
Molecular Weight410.24 g/mol
Exact Mass409.04
IUPAC Name(E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide
SMILESCCO[P@](=O)(C(NC(=O)/C=C/c1ccccc1)=C(Cl)Cl)c1ccccc1
InChIInChI=1S/C19H18Cl2NO3P/c1-2-25-26(24,16-11-7-4-8-12-16)19(18(20)21)22-17(23)14-13-15-9-5-3-6-10-15/h3-14H,2H2,1H3,(H,22,23)/b14-13+/t26-/m0/s1
InChIKeyJKVDAQFPIDSSHK-ODUIWNOOSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.24
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
CID 2305792
(Z)-2-[ethoxy(phenyl)phosphoryl]-1,3-diphenylprop-2-en-1-one
CID 5475891
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E)-N-(2-methoxyacetyl)-3-phenylprop-2-enamide
CID 70157750
[(1E,3E)-2-diethoxyphosphoryl-4-phenylbuta-1,3-dienyl] acetate
CID 11120882
S-[(1Z,3E)-2-diethoxyphosphoryloxy-4-phenylbuta-1,3-dienyl] ethanethioate
CID 134932310
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
N-[(E)-2-chloro-2-(4-chlorophenyl)sulfanyl-1-[ethoxy(phenyl)phosphoryl]ethenyl]benzamide
CID 35453094
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide (CID 11864836) is (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide is CCO[P@](=O)(C(NC(=O)/C=C/c1ccccc1)=C(Cl)Cl)c1ccccc1.
What is the InChIKey of (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide?
The InChIKey is JKVDAQFPIDSSHK-ODUIWNOOSA-N. The full InChI is InChI=1S/C19H18Cl2NO3P/c1-2-25-26(24,16-11-7-4-8-12-16)19(18(20)21)22-17(23)14-13-15-9-5-3-6-10-15/h3-14H,2H2,1H3,(H,22,23)/b14-13+/t26-/m0/s1.
What are the key properties of (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide?
(E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide has a molecular weight of 410.24 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2,2-dichloro-1-[ethoxy(phenyl)phosphoryl]ethenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 11864836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).