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

C27H35NO2 — CID 71517678

IUPAC(E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid
SMILESCCCN(c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35NO2/c1-7-16-28(21-11-8-20(9-12-21)10-13-25(29)30)24-18-23-22(17-19(24)2)26(3,4)14-15-27(23,5)6/h8-13,17-18H,7,14-16H2,1-6H3,(H,29,30)/b13-10+
InChIKeyWHINIFOWJVQEAO-JLHYYAGUSA-N
MW405.58 g/mol
LogP6.99
Rot. Bonds6

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

(E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid (PubChem CID 71517678) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid
PubChem CID71517678
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid
SMILESCCCN(c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35NO2/c1-7-16-28(21-11-8-20(9-12-21)10-13-25(29)30)24-18-23-22(17-19(24)2)26(3,4)14-15-27(23,5)6/h8-13,17-18H,7,14-16H2,1-6H3,(H,29,30)/b13-10+
InChIKeyWHINIFOWJVQEAO-JLHYYAGUSA-N
XLogP6.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid (CID 71517678) is (E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid is CCCN(c1ccc(/C=C/C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of (E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid?
The InChIKey is WHINIFOWJVQEAO-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H35NO2/c1-7-16-28(21-11-8-20(9-12-21)10-13-25(29)30)24-18-23-22(17-19(24)2)26(3,4)14-15-27(23,5)6/h8-13,17-18H,7,14-16H2,1-6H3,(H,29,30)/b13-10+.
What are the key properties of (E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid has a molecular weight of 405.58 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 71517678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).