methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate

C21H25NO3 — CID 102219452

IUPACmethyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C21H25NO3/c1-14(2)22(15(3)4)20(23)19-13-17(16-9-7-6-8-10-16)11-12-18(19)21(24)25-5/h6-15H,1-5H3
InChIKeyNLPDORIZYZTLSB-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.40
Rot. Bonds5

About methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate

methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate (PubChem CID 102219452) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate
PubChem CID102219452
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate
SMILESCOC(=O)c1ccc(-c2ccccc2)cc1C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C21H25NO3/c1-14(2)22(15(3)4)20(23)19-13-17(16-9-7-6-8-10-16)11-12-18(19)21(24)25-5/h6-15H,1-5H3
InChIKeyNLPDORIZYZTLSB-UHFFFAOYSA-N
XLogP4.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-amino-4-phenylbenzoate
CID 53412316
bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate
CID 169430001
2-amino-5-phenylbenzoic acid;methyl 2-amino-5-phenylbenzoate
CID 159000318
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 4-[di(propan-2-yl)carbamoyl]-2-(propan-2-ylamino)benzoate
CID 71195134
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
4-(4-carboxy-3-methoxycarbonylphenyl)-2-methoxycarbonylbenzoic acid;dihydrochloride
CID 175770469
2-O-[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506400
methyl 2-phenylazulene-6-carboxylate
CID 23257786
methyl 4-(4-phenylphenyl)pyridine-2-carboxylate
CID 70853401
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(3,5-dichlorobenzoyl)amino]-4-phenylbenzoate
CID 146601280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate?
The IUPAC name of methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate (CID 102219452) is methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate.
What is the SMILES notation for methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate?
The canonical SMILES for methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate is COC(=O)c1ccc(-c2ccccc2)cc1C(=O)N(C(C)C)C(C)C.
What is the InChIKey of methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate?
The InChIKey is NLPDORIZYZTLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(2)22(15(3)4)20(23)19-13-17(16-9-7-6-8-10-16)11-12-18(19)21(24)25-5/h6-15H,1-5H3.
What are the key properties of methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate?
methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[di(propan-2-yl)carbamoyl]-4-phenylbenzoate is sourced from PubChem (CID 102219452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).