2-(anthracen-9-ylmethyl)prop-2-enoic acid

C18H14O2 — CID 23497988

IUPAC2-(anthracen-9-ylmethyl)prop-2-enoic acid
SMILESC=C(Cc1c2ccccc2cc2ccccc12)C(=O)O
InChIInChI=1S/C18H14O2/c1-12(18(19)20)10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)17/h2-9,11H,1,10H2,(H,19,20)
InChIKeyOFNDXZSBIMDZJF-UHFFFAOYSA-N
MW262.31 g/mol
LogP4.18
Rot. Bonds3

About 2-(anthracen-9-ylmethyl)prop-2-enoic acid

2-(anthracen-9-ylmethyl)prop-2-enoic acid (PubChem CID 23497988) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(anthracen-9-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(anthracen-9-ylmethyl)prop-2-enoic acid
PubChem CID23497988
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name2-(anthracen-9-ylmethyl)prop-2-enoic acid
SMILESC=C(Cc1c2ccccc2cc2ccccc12)C(=O)O
InChIInChI=1S/C18H14O2/c1-12(18(19)20)10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)17/h2-9,11H,1,10H2,(H,19,20)
InChIKeyOFNDXZSBIMDZJF-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-Naphthaleneacetic Acid
CID 6862
Bexarotene
CID 82146
Dehydroabietic Acid
CID 94391
Arotinoid acid
CID 5289501
9-Anthracenecarboxylic acid
CID 2201
1-Naphthoic acid
CID 6847
2,6-Naphthalenedicarboxylic acid
CID 14357
Florantyrone
CID 10617
2-Naphthoic acid
CID 7123
Vedaprofen
CID 72158
2-Naphthaleneacetic acid
CID 11393
[1,1'-Binaphthalene]-8,8'-dicarboxylic acid
CID 94908

Frequently Asked Questions

What is the IUPAC name of 2-(anthracen-9-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(anthracen-9-ylmethyl)prop-2-enoic acid (CID 23497988) is 2-(anthracen-9-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(anthracen-9-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(anthracen-9-ylmethyl)prop-2-enoic acid is C=C(Cc1c2ccccc2cc2ccccc12)C(=O)O.
What is the InChIKey of 2-(anthracen-9-ylmethyl)prop-2-enoic acid?
The InChIKey is OFNDXZSBIMDZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c1-12(18(19)20)10-17-15-8-4-2-6-13(15)11-14-7-3-5-9-16(14)17/h2-9,11H,1,10H2,(H,19,20).
What are the key properties of 2-(anthracen-9-ylmethyl)prop-2-enoic acid?
2-(anthracen-9-ylmethyl)prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(anthracen-9-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 23497988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).