2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid

C30H24O6 — CID 69100488

IUPAC2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)c(-c2ccc3cc(-c4cc(OCC=C)ccc4C(=O)O)ccc3c2)c1
InChIInChI=1S/C30H24O6/c1-3-13-35-23-9-11-25(29(31)32)27(17-23)21-7-5-20-16-22(8-6-19(20)15-21)28-18-24(36-14-4-2)10-12-26(28)30(33)34/h3-12,15-18H,1-2,13-14H2,(H,31,32)(H,33,34)
InChIKeyQLSJYLNOFDQMNB-UHFFFAOYSA-N
MW480.52 g/mol
LogP6.70
Rot. Bonds10

About 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid

2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid (PubChem CID 69100488) has the molecular formula C30H24O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid.

Molecular Properties

Compound Name2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid
PubChem CID69100488
Molecular FormulaC30H24O6
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Name2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid
SMILESC=CCOc1ccc(C(=O)O)c(-c2ccc3cc(-c4cc(OCC=C)ccc4C(=O)O)ccc3c2)c1
InChIInChI=1S/C30H24O6/c1-3-13-35-23-9-11-25(29(31)32)27(17-23)21-7-5-20-16-22(8-6-19(20)15-21)28-18-24(36-14-4-2)10-12-26(28)30(33)34/h3-12,15-18H,1-2,13-14H2,(H,31,32)(H,33,34)
InChIKeyQLSJYLNOFDQMNB-UHFFFAOYSA-N
XLogP6.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-prop-2-enoxybenzoic acid
CID 57155191
4-(6-prop-2-enoylperoxyhexoxy)-2-[4-(6-prop-2-enoylperoxyhexoxy)phenyl]benzoic acid
CID 175449935
2-(4-hydroxyphenyl)-4-(6-prop-2-enoyloxyhexoxy)benzoic acid
CID 67066904
2-(4-ethoxyphenyl)-6-prop-2-enoxynaphthalene
CID 139863903
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
prop-2-enyl 6-prop-2-enoxynaphthalene-2-carboxylate
CID 90322332
4-(hydroxymethyl)-2-prop-2-enoxybenzoic acid
CID 58818400
(Z)-4-oxo-4-(7-prop-2-enoxynaphthalen-2-yl)oxybut-2-enoic acid
CID 171425962
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
4-(4-carboxy-3-prop-2-enoxycarbonylphenyl)-2-prop-2-enoxycarbonylbenzoic acid
CID 139690927

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid?
The IUPAC name of 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid (CID 69100488) is 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid.
What is the SMILES notation for 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid?
The canonical SMILES for 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid is C=CCOc1ccc(C(=O)O)c(-c2ccc3cc(-c4cc(OCC=C)ccc4C(=O)O)ccc3c2)c1.
What is the InChIKey of 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid?
The InChIKey is QLSJYLNOFDQMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O6/c1-3-13-35-23-9-11-25(29(31)32)27(17-23)21-7-5-20-16-22(8-6-19(20)15-21)28-18-24(36-14-4-2)10-12-26(28)30(33)34/h3-12,15-18H,1-2,13-14H2,(H,31,32)(H,33,34).
What are the key properties of 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid?
2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid has a molecular weight of 480.52 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-carboxy-5-prop-2-enoxyphenyl)naphthalen-2-yl]-4-prop-2-enoxybenzoic acid is sourced from PubChem (CID 69100488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).