(E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C29H26O4 — CID 11619024

IUPAC(E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C29H26O4/c1-2-3-6-23-19-22-7-4-5-8-26(22)29(28(23)21-12-14-24(30)15-13-21)33-25-16-9-20(10-17-25)11-18-27(31)32/h4-5,7-19,30H,2-3,6H2,1H3,(H,31,32)/b18-11+
InChIKeyTVYDNXHHJPRCGC-WOJGMQOQSA-N
MW438.52 g/mol
LogP7.45
Rot. Bonds8

About (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 11619024) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID11619024
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name(E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESCCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C29H26O4/c1-2-3-6-23-19-22-7-4-5-8-26(22)29(28(23)21-12-14-24(30)15-13-21)33-25-16-9-20(10-17-25)11-18-27(31)32/h4-5,7-19,30H,2-3,6H2,1H3,(H,31,32)/b18-11+
InChIKeyTVYDNXHHJPRCGC-WOJGMQOQSA-N
XLogP7.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 60164
Difenacoum
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GC-24
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CID 69774
Riccardin D
CID 11510446
Phenyl 1-hydroxy-2-naphthoate
CID 67236
6-(4,5-Dihydroxy-2-methylnaphthalen-1-yl)-4-hydroxy-2H-pyran-2-one
CID 54685140
Uvi 3003
CID 44566108
3-Oxo-3H-naphtho[2,1-b]pyran-2-carboxylic acid
CID 737853
Pannorin
CID 54692973
4-Methyl-2H-benzo[h]chromen-2-one
CID 602862
3,6-Dimethoxyphenanthren-4-yl acetate
CID 273034

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 11619024) is (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(O)cc1.
What is the InChIKey of (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is TVYDNXHHJPRCGC-WOJGMQOQSA-N. The full InChI is InChI=1S/C29H26O4/c1-2-3-6-23-19-22-7-4-5-8-26(22)29(28(23)21-12-14-24(30)15-13-21)33-25-16-9-20(10-17-25)11-18-27(31)32/h4-5,7-19,30H,2-3,6H2,1H3,(H,31,32)/b18-11+.
What are the key properties of (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 438.52 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-butyl-2-(4-hydroxyphenyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11619024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).