4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

C27H35NO3 — CID 10598286

IUPAC4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35NO3/c1-17-15-21-22(27(7,8)14-13-26(21,5)6)16-20(17)23(28-31-25(2,3)4)18-9-11-19(12-10-18)24(29)30/h9-12,15-16H,13-14H2,1-8H3,(H,29,30)/b28-23+
InChIKeyIRYDQALSBKMVMT-WEMUOSSPSA-N
MW421.58 g/mol
LogP6.61
Rot. Bonds4

About 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid

4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (PubChem CID 10598286) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
PubChem CID10598286
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
SMILESCc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35NO3/c1-17-15-21-22(27(7,8)14-13-26(21,5)6)16-20(17)23(28-31-25(2,3)4)18-9-11-19(12-10-18)24(29)30/h9-12,15-16H,13-14H2,1-8H3,(H,29,30)/b28-23+
InChIKeyIRYDQALSBKMVMT-WEMUOSSPSA-N
XLogP6.61
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid (CID 10598286) is 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is Cc1cc2c(cc1/C(=N/OC(C)(C)C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
The InChIKey is IRYDQALSBKMVMT-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H35NO3/c1-17-15-21-22(27(7,8)14-13-26(21,5)6)16-20(17)23(28-31-25(2,3)4)18-9-11-19(12-10-18)24(29)30/h9-12,15-16H,13-14H2,1-8H3,(H,29,30)/b28-23+.
What are the key properties of 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid?
4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid has a molecular weight of 421.58 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-[(2-methylpropan-2-yl)oxy]-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid is sourced from PubChem (CID 10598286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).