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

C26H33NO3 — CID 10294841

IUPAC4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid
SMILESCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33NO3/c1-7-14-30-27-23(18-8-10-19(11-9-18)24(28)29)20-16-22-21(15-17(20)2)25(3,4)12-13-26(22,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,28,29)/b27-23+
InChIKeyFCWJGEDDKBUMAI-SLEBQGDGSA-N
MW407.55 g/mol
LogP6.22
Rot. Bonds6

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

4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid (PubChem CID 10294841) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid
PubChem CID10294841
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid
SMILESCCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H33NO3/c1-7-14-30-27-23(18-8-10-19(11-9-18)24(28)29)20-16-22-21(15-17(20)2)25(3,4)12-13-26(22,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,28,29)/b27-23+
InChIKeyFCWJGEDDKBUMAI-SLEBQGDGSA-N
XLogP6.22
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

Bexarotene
CID 82146
Arotinoid acid
CID 5289501
Bms-181156
CID 445576
Bms453
CID 9875424
(Z)-4-(2-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-1-propenyl)benzoic acid
CID 5354022
Benzoic acid, 4-(2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-
CID 6439770
Agn-190205
CID 10314719
4-Phenyl-1H-2,3-benzoxazin-1-one
CID 262685
4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethyl]-benzoic acid
CID 9906421
CD666
CID 10090192
Benzoic acid, 4-(1-methyl-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)ethenyl)-, (E)-
CID 6440346
4-[3-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]benzoic acid
CID 10091429

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid?
The IUPAC name of 4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid (CID 10294841) is 4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid?
The canonical SMILES for 4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid is CCCO/N=C(\c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid?
The InChIKey is FCWJGEDDKBUMAI-SLEBQGDGSA-N. The full InChI is InChI=1S/C26H33NO3/c1-7-14-30-27-23(18-8-10-19(11-9-18)24(28)29)20-16-22-21(15-17(20)2)25(3,4)12-13-26(22,5)6/h8-11,15-16H,7,12-14H2,1-6H3,(H,28,29)/b27-23+.
What are the key properties of 4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid?
4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid has a molecular weight of 407.55 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-propoxycarbonimidoyl]benzoic acid is sourced from PubChem (CID 10294841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).