4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid

C30H41NO4 — CID 127024108

IUPAC4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid
SMILESCCCCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H41NO4/c1-7-9-10-11-18-35-31-27(21-12-14-22(15-13-21)28(32)33)23-19-24-25(20-26(23)34-8-2)30(5,6)17-16-29(24,3)4/h12-15,19-20H,7-11,16-18H2,1-6H3,(H,32,33)/b31-27+
InChIKeyDHQJRPBCXJYOKE-TVKQRKNISA-N
MW479.66 g/mol
LogP7.48
Rot. Bonds11

About 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid

4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid (PubChem CID 127024108) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid
PubChem CID127024108
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid
SMILESCCCCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C
InChIInChI=1S/C30H41NO4/c1-7-9-10-11-18-35-31-27(21-12-14-22(15-13-21)28(32)33)23-19-24-25(20-26(23)34-8-2)30(5,6)17-16-29(24,3)4/h12-15,19-20H,7-11,16-18H2,1-6H3,(H,32,33)/b31-27+
InChIKeyDHQJRPBCXJYOKE-TVKQRKNISA-N
XLogP7.48
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid (CID 127024108) is 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid is CCCCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1OCC)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid?
The InChIKey is DHQJRPBCXJYOKE-TVKQRKNISA-N. The full InChI is InChI=1S/C30H41NO4/c1-7-9-10-11-18-35-31-27(21-12-14-22(15-13-21)28(32)33)23-19-24-25(20-26(23)34-8-2)30(5,6)17-16-29(24,3)4/h12-15,19-20H,7-11,16-18H2,1-6H3,(H,32,33)/b31-27+.
What are the key properties of 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid?
4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid has a molecular weight of 479.66 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-hexoxycarbonimidoyl]benzoic acid is sourced from PubChem (CID 127024108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).