N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide

C29H30NO3P — CID 144597455

IUPACN-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C)c(C(=O)P(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1
InChIInChI=1S/C29H30NO3P/c1-7-25(31)30-17-23-15-21(5)27(22(6)16-23)29(33)34(24-11-9-8-10-12-24)28(32)26-19(3)13-18(2)14-20(26)4/h7-16H,1,17H2,2-6H3,(H,30,31)
InChIKeyPHOWEAIUFUYVJB-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.82
Rot. Bonds8

About N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide

N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide (PubChem CID 144597455) has the molecular formula C29H30NO3P and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide
PubChem CID144597455
Molecular FormulaC29H30NO3P
Molecular Weight471.54 g/mol
Exact Mass471.20
IUPAC NameN-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C)c(C(=O)P(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1
InChIInChI=1S/C29H30NO3P/c1-7-25(31)30-17-23-15-21(5)27(22(6)16-23)29(33)34(24-11-9-8-10-12-24)28(32)26-19(3)13-18(2)14-20(26)4/h7-16H,1,17H2,2-6H3,(H,30,31)
InChIKeyPHOWEAIUFUYVJB-UHFFFAOYSA-N
XLogP5.82
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.82
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

[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone;hydrochloride
CID 175227644
[phenyl(propan-2-yl)phosphanyl]-(2,4,6-trimethylphenyl)methanone
CID 154266689
diphenylphosphanyl-(2,4,6-trimethylphenyl)methanone
CID 161445922
[phenyl-(2,3,4,6-tetramethylbenzoyl)phosphanyl]-(2,3,4,6-tetramethylphenyl)methanone
CID 141016646
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 167791724
[ethyl(phenyl)phosphanyl]-(2,4,6-trimethylphenyl)methanone;oxophosphanium
CID 160631618
(2-diphenylphosphanylcarbonyl-3,5-dimethylphenyl)methyl prop-2-enoate
CID 144597456
N-[(9-ethylcarbazol-3-yl)methyl]prop-2-enamide
CID 70174564
N-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 22754679
N-[(4-anilinophenyl)methyl]prop-2-enamide
CID 57298841
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
CID 138682583

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide (CID 144597455) is N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(C)c(C(=O)P(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1.
What is the InChIKey of N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide?
The InChIKey is PHOWEAIUFUYVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30NO3P/c1-7-25(31)30-17-23-15-21(5)27(22(6)16-23)29(33)34(24-11-9-8-10-12-24)28(32)26-19(3)13-18(2)14-20(26)4/h7-16H,1,17H2,2-6H3,(H,30,31).
What are the key properties of N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide?
N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide has a molecular weight of 471.54 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-4-[phenyl-(2,4,6-trimethylbenzoyl)phosphanyl]carbonylphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 144597455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).