(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate

C31H27NO4 — CID 11619895

IUPAC(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)C1=Nc2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C31H27NO4/c1-19-16-23(29(33)35-18-21-10-6-5-7-11-21)17-20(2)27(19)36-30(34)28-31(3,4)26-24-13-9-8-12-22(24)14-15-25(26)32-28/h5-17H,18H2,1-4H3
InChIKeyCUDDXYPDDOGBMT-UHFFFAOYSA-N
MW477.56 g/mol
LogP6.78
Rot. Bonds5

About (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate (PubChem CID 11619895) has the molecular formula C31H27NO4 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate
PubChem CID11619895
Molecular FormulaC31H27NO4
Molecular Weight477.56 g/mol
Exact Mass477.19
IUPAC Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)C1=Nc2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C31H27NO4/c1-19-16-23(29(33)35-18-21-10-6-5-7-11-21)17-20(2)27(19)36-30(34)28-31(3,4)26-24-13-9-8-12-22(24)14-15-25(26)32-28/h5-17H,18H2,1-4H3
InChIKeyCUDDXYPDDOGBMT-UHFFFAOYSA-N
XLogP6.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-ethoxybenzo[b]acridine-12-carboxylate
CID 21459665
benzyl 3,5-dimethylbenzoate
CID 54359872
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-dimethoxyphosphoryloxyacridine-9-carboxylate
CID 21043522
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(1,3-dioxoisoindol-2-yl)methyl]acridine-9-carboxylate
CID 22114777
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
benzyl benzoate
CID 2345
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate?
The IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate (CID 11619895) is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate.
What is the SMILES notation for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate?
The canonical SMILES for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate is Cc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)C1=Nc2ccc3ccccc3c2C1(C)C.
What is the InChIKey of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate?
The InChIKey is CUDDXYPDDOGBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO4/c1-19-16-23(29(33)35-18-21-10-6-5-7-11-21)17-20(2)27(19)36-30(34)28-31(3,4)26-24-13-9-8-12-22(24)14-15-25(26)32-28/h5-17H,18H2,1-4H3.
What are the key properties of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate?
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 1,1-dimethylbenzo[e]indole-2-carboxylate is sourced from PubChem (CID 11619895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).