4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

C27H34O4 — CID 18990015

IUPAC4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESCCCOc1c(/C=C/c2ccc(C(=O)O)cc2)c(OC)cc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C27H34O4/c1-7-16-31-24-20(13-10-18-8-11-19(12-9-18)25(28)29)22(30-6)17-21-23(24)27(4,5)15-14-26(21,2)3/h8-13,17H,7,14-16H2,1-6H3,(H,28,29)/b13-10+
InChIKeyCCQFTSHYCLCUBK-JLHYYAGUSA-N
MW422.57 g/mol
LogP6.70
Rot. Bonds7

About 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid

4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (PubChem CID 18990015) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
PubChem CID18990015
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
SMILESCCCOc1c(/C=C/c2ccc(C(=O)O)cc2)c(OC)cc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C27H34O4/c1-7-16-31-24-20(13-10-18-8-11-19(12-9-18)25(28)29)22(30-6)17-21-23(24)27(4,5)15-14-26(21,2)3/h8-13,17H,7,14-16H2,1-6H3,(H,28,29)/b13-10+
InChIKeyCCQFTSHYCLCUBK-JLHYYAGUSA-N
XLogP6.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid (CID 18990015) is 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is CCCOc1c(/C=C/c2ccc(C(=O)O)cc2)c(OC)cc2c1C(C)(C)CCC2(C)C.
What is the InChIKey of 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
The InChIKey is CCQFTSHYCLCUBK-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H34O4/c1-7-16-31-24-20(13-10-18-8-11-19(12-9-18)25(28)29)22(30-6)17-21-23(24)27(4,5)15-14-26(21,2)3/h8-13,17H,7,14-16H2,1-6H3,(H,28,29)/b13-10+.
What are the key properties of 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid?
4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid has a molecular weight of 422.57 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-methoxy-5,5,8,8-tetramethyl-1-propoxy-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 18990015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).