(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid

C15H12O4 — CID 155369741

IUPAC(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid
SMILESCOc1ccc2cc(/C=C/C(=O)O)ccc2c1C=O
InChIInChI=1S/C15H12O4/c1-19-14-6-4-11-8-10(3-7-15(17)18)2-5-12(11)13(14)9-16/h2-9H,1H3,(H,17,18)/b7-3+
InChIKeyQJMPRCUKMXRQIY-XVNBXDOJSA-N
MW256.26 g/mol
LogP2.76
Rot. Bonds4

About (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid

(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid (PubChem CID 155369741) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid
PubChem CID155369741
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid
SMILESCOc1ccc2cc(/C=C/C(=O)O)ccc2c1C=O
InChIInChI=1S/C15H12O4/c1-19-14-6-4-11-8-10(3-7-15(17)18)2-5-12(11)13(14)9-16/h2-9H,1H3,(H,17,18)/b7-3+
InChIKeyQJMPRCUKMXRQIY-XVNBXDOJSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-formyl-6-methylnaphthalen-2-yl)prop-2-enoic acid
CID 88947361
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
2,6-dimethoxynaphthalene-1-carbaldehyde
CID 12583354
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
[4-[(E)-2-[5-[(E)-2-(4-acetyloxyphenyl)ethenyl]-6-methoxynaphthalen-2-yl]ethenyl]phenyl] acetate
CID 10576619
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(E)-3-(2-fluoro-3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 171009977
(E)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoic acid
CID 146640129
3-(3-methoxy-4-trimethylsilyloxyphenyl)prop-2-enoic acid
CID 71444927
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid (CID 155369741) is (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid is COc1ccc2cc(/C=C/C(=O)O)ccc2c1C=O.
What is the InChIKey of (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is QJMPRCUKMXRQIY-XVNBXDOJSA-N. The full InChI is InChI=1S/C15H12O4/c1-19-14-6-4-11-8-10(3-7-15(17)18)2-5-12(11)13(14)9-16/h2-9H,1H3,(H,17,18)/b7-3+.
What are the key properties of (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid?
(E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-formyl-6-methoxynaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 155369741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).