2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid

C18H16O4 — CID 19025962

IUPAC2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc2ccc(CC(=C)C(=O)O)cc2c1)C(=O)O
InChIInChI=1S/C18H16O4/c1-11(17(19)20)7-13-3-5-15-6-4-14(10-16(15)9-13)8-12(2)18(21)22/h3-6,9-10H,1-2,7-8H2,(H,19,20)(H,21,22)
InChIKeySRXCQDMYKJPMIX-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.21
Rot. Bonds6

About 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid

2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid (PubChem CID 19025962) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid
PubChem CID19025962
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1ccc2ccc(CC(=C)C(=O)O)cc2c1)C(=O)O
InChIInChI=1S/C18H16O4/c1-11(17(19)20)7-13-3-5-15-6-4-14(10-16(15)9-13)8-12(2)18(21)22/h3-6,9-10H,1-2,7-8H2,(H,19,20)(H,21,22)
InChIKeySRXCQDMYKJPMIX-UHFFFAOYSA-N
XLogP3.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[8-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid
CID 19025944
sodium;2-benzylprop-2-enoic acid;hydride
CID 174441336
2-naphthalen-2-ylacetic acid;hydrate
CID 141284527
CID 173442082
CID 173442082
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278
2-[(4-methoxycarbonylphenyl)methyl]prop-2-enoic acid
CID 57123056
sodium 2-naphthalen-2-ylacetate
CID 23688045
2-(2-methylprop-2-enyl)naphthalene
CID 24722193
2-[methyl-(2-naphthalen-2-ylacetyl)amino]acetic acid
CID 18071237
2-(7-methoxycarbonylnaphthalen-2-yl)acetic acid
CID 143785818
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074
2-(naphthalen-1-ylmethyl)prop-2-enoic acid
CID 10059024

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid (CID 19025962) is 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid is C=C(Cc1ccc2ccc(CC(=C)C(=O)O)cc2c1)C(=O)O.
What is the InChIKey of 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid?
The InChIKey is SRXCQDMYKJPMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-11(17(19)20)7-13-3-5-15-6-4-14(10-16(15)9-13)8-12(2)18(21)22/h3-6,9-10H,1-2,7-8H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid?
2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-carboxyprop-2-enyl)naphthalen-2-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 19025962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).