methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate

C31H36N2O4 — CID 10505555

IUPACmethyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(OC)ccc2N(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C31H36N2O4/c1-30(2)16-17-31(3,4)25-18-22(12-14-24(25)30)33(5)27-15-13-23(36-6)19-26(27)32-28(34)20-8-10-21(11-9-20)29(35)37-7/h8-15,18-19H,16-17H2,1-7H3,(H,32,34)
InChIKeyZZFVVHISFIRLHX-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.85
Rot. Bonds6

About methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate

methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate (PubChem CID 10505555) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate
PubChem CID10505555
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Namemethyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2cc(OC)ccc2N(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C31H36N2O4/c1-30(2)16-17-31(3,4)25-18-22(12-14-24(25)30)33(5)27-15-13-23(36-6)19-26(27)32-28(34)20-8-10-21(11-9-20)29(35)37-7/h8-15,18-19H,16-17H2,1-7H3,(H,32,34)
InChIKeyZZFVVHISFIRLHX-UHFFFAOYSA-N
XLogP6.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

methyl 3-[(4-methoxycarbonylbenzoyl)amino]-4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoate
CID 10649845
methyl 4-[(2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 16585566
methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 4-[[2-[N-methyl-3,4-di(propan-2-yl)anilino]phenyl]carbamoyl]benzoate
CID 10789459
methyl 4-(8-methoxy-5,5,8-trimethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 54559623
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
methyl 6-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]naphthalene-2-carboxylate
CID 10669381
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
CID 10601277
methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate
CID 10622500
N-(2-bromo-5-methoxyphenyl)-4-methoxybenzamide
CID 62416430
N-(2,4-dihydroxyphenyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carboxamide
CID 166326596

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate (CID 10505555) is methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2cc(OC)ccc2N(C)c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate?
The InChIKey is ZZFVVHISFIRLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-30(2)16-17-31(3,4)25-18-22(12-14-24(25)30)33(5)27-15-13-23(36-6)19-26(27)32-28(34)20-8-10-21(11-9-20)29(35)37-7/h8-15,18-19H,16-17H2,1-7H3,(H,32,34).
What are the key properties of methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate?
methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate has a molecular weight of 500.64 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-methoxy-2-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 10505555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).