methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate

C27H31NO2 — CID 14726514

IUPACmethyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2C)cc1
InChIInChI=1S/C27H31NO2/c1-26(2)15-16-27(3,4)22-17-20(11-12-21(22)26)24-14-13-23(28(24)5)18-7-9-19(10-8-18)25(29)30-6/h7-14,17H,15-16H2,1-6H3
InChIKeyWRGBVTUKDXMYCF-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.49
Rot. Bonds3

About methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate

methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate (PubChem CID 14726514) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
PubChem CID14726514
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Namemethyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2C)cc1
InChIInChI=1S/C27H31NO2/c1-26(2)15-16-27(3,4)22-17-20(11-12-21(22)26)24-14-13-23(28(24)5)18-7-9-19(10-8-18)25(29)30-6/h7-14,17H,15-16H2,1-6H3
InChIKeyWRGBVTUKDXMYCF-UHFFFAOYSA-N
XLogP6.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate 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

methyl 4-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoate
CID 14726493
methyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)furan-3-yl]benzoate
CID 14726501
methyl 4-(8-methoxy-5,5,8-trimethyl-6,7-dihydronaphthalene-2-carbonyl)benzoate
CID 54559623
methyl 4-(6,6,9,9-tetramethyl-4-oxo-7,8-dihydrobenzo[g]chromen-2-yl)benzoate
CID 14052609
methyl 4-(1,7,7,10,10-pentamethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl)benzoate
CID 10025561
methyl 6-[1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]naphthalene-2-carboxylate
CID 10669381
methyl 4-(4-methoxy-6,6,9,9-tetramethyl-7,8-dihydrobenzo[g]quinolin-2-yl)benzoate
CID 10046765
methyl 6-[(E)-N-methoxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylate
CID 10622500
methyl 4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynylsulfonyl]benzoate
CID 22641086
methyl 4-(5,7,7,10,10-pentamethyl-8,9-dihydronaphtho[2,3-b][1,5]benzodiazepin-12-yl)benzoate
CID 15410718
3-O-tert-butyl 6-O-methyl 2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indole-3,6-dicarboxylate
CID 152512297
2-(6-methoxycarbonylnaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetic acid
CID 10812545

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate (CID 14726514) is methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)n2C)cc1.
What is the InChIKey of methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate?
The InChIKey is WRGBVTUKDXMYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-26(2)15-16-27(3,4)22-17-20(11-12-21(22)26)24-14-13-23(28(24)5)18-7-9-19(10-8-18)25(29)30-6/h7-14,17H,15-16H2,1-6H3.
What are the key properties of methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate?
methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate has a molecular weight of 401.55 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrol-2-yl]benzoate is sourced from PubChem (CID 14726514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).