[3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate

C24H23NO4 — CID 174743696

IUPAC[3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2c(C)cc(NC(=O)OCc3ccccc3)cc2C)c1
InChIInChI=1S/C24H23NO4/c1-16-12-21(25-24(27)28-15-19-8-5-4-6-9-19)13-17(2)23(16)20-10-7-11-22(14-20)29-18(3)26/h4-14H,15H2,1-3H3,(H,25,27)
InChIKeyPWLNZZWVLDDYPY-UHFFFAOYSA-N
MW389.45 g/mol
LogP5.64
Rot. Bonds5

About [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate

[3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate (PubChem CID 174743696) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate
PubChem CID174743696
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2c(C)cc(NC(=O)OCc3ccccc3)cc2C)c1
InChIInChI=1S/C24H23NO4/c1-16-12-21(25-24(27)28-15-19-8-5-4-6-9-19)13-17(2)23(16)20-10-7-11-22(14-20)29-18(3)26/h4-14H,15H2,1-3H3,(H,25,27)
InChIKeyPWLNZZWVLDDYPY-UHFFFAOYSA-N
XLogP5.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,6-dimethyl-4-(phenoxycarbonylamino)phenyl]benzoic acid
CID 141375202
[4-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136159
benzyl 3-acetyloxybenzoate
CID 11334719
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
CID 163199251
benzyl N-[3-amino-5-(3-aminophenyl)phenyl]carbamate
CID 68788391
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
[3-(phenylmethoxycarbonylamino)phenyl] N-cyclopropylcarbamate
CID 174753311
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
CID 69003019
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
CID 68546183
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740

Frequently Asked Questions

What is the IUPAC name of [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate?
The IUPAC name of [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate (CID 174743696) is [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate.
What is the SMILES notation for [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate?
The canonical SMILES for [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate is CC(=O)Oc1cccc(-c2c(C)cc(NC(=O)OCc3ccccc3)cc2C)c1.
What is the InChIKey of [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate?
The InChIKey is PWLNZZWVLDDYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4/c1-16-12-21(25-24(27)28-15-19-8-5-4-6-9-19)13-17(2)23(16)20-10-7-11-22(14-20)29-18(3)26/h4-14H,15H2,1-3H3,(H,25,27).
What are the key properties of [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate?
[3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate has a molecular weight of 389.45 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-dimethyl-4-(phenylmethoxycarbonylamino)phenyl]phenyl] acetate is sourced from PubChem (CID 174743696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).