(E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid

C25H31NO2 — CID 71517677

IUPAC(E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1N(C)c1ccc(/C=C/C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31NO2/c1-17-15-20-21(25(4,5)14-13-24(20,2)3)16-22(17)26(6)19-10-7-18(8-11-19)9-12-23(27)28/h7-12,15-16H,13-14H2,1-6H3,(H,27,28)/b12-9+
InChIKeyNDQYJXRGJPAANS-FMIVXFBMSA-N
MW377.53 g/mol
LogP6.21
Rot. Bonds4

About (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 71517677) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID71517677
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name(E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCc1cc2c(cc1N(C)c1ccc(/C=C/C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H31NO2/c1-17-15-20-21(25(4,5)14-13-24(20,2)3)16-22(17)26(6)19-10-7-18(8-11-19)9-12-23(27)28/h7-12,15-16H,13-14H2,1-6H3,(H,27,28)/b12-9+
InChIKeyNDQYJXRGJPAANS-FMIVXFBMSA-N
XLogP6.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid (CID 71517677) is (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid is Cc1cc2c(cc1N(C)c1ccc(/C=C/C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is NDQYJXRGJPAANS-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H31NO2/c1-17-15-20-21(25(4,5)14-13-24(20,2)3)16-22(17)26(6)19-10-7-18(8-11-19)9-12-23(27)28/h7-12,15-16H,13-14H2,1-6H3,(H,27,28)/b12-9+.
What are the key properties of (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 377.53 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71517677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).