3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid

C27H23ClO2 — CID 22737393

IUPAC3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3Cl)ccc21
InChIInChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+
InChIKeyFRTYVAKGTFXRNY-CSKARUKUSA-N
MW414.93 g/mol
LogP7.32
Rot. Bonds4

About 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid

3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 22737393) has the molecular formula C27H23ClO2 and a molecular weight of 414.93 g/mol. Its IUPAC name is 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
PubChem CID22737393
Molecular FormulaC27H23ClO2
Molecular Weight414.93 g/mol
Exact Mass414.14
IUPAC Name3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid
SMILESCC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3Cl)ccc21
InChIInChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+
InChIKeyFRTYVAKGTFXRNY-CSKARUKUSA-N
XLogP7.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Bexarotene
CID 82146
Arotinoid acid
CID 5289501
Bms-181156
CID 445576
Cd564
CID 2605
Bms453
CID 9875424
Bms493
CID 9909190
4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
(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
4-((5,6-Dihydro-5,5-dimethyl-8-(4-methylphenyl)-2-naphthalenyl)ethynyl)benzoic acid
CID 177238
4-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-ethyl]-benzoic acid
CID 9906421
6-(1,2,3,4-Tetrahydro-1,1,4,4-tetramethyl-6-naphthyl)-2-naphthalenecarboxylic acid
CID 135754

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid (CID 22737393) is 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid is CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3Cl)ccc21.
What is the InChIKey of 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is FRTYVAKGTFXRNY-CSKARUKUSA-N. The full InChI is InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+.
What are the key properties of 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid?
3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 414.93 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 22737393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).