2-methyl-4-phenanthren-9-ylbut-2-enoic acid

C19H16O2 — CID 173258879

IUPAC2-methyl-4-phenanthren-9-ylbut-2-enoic acid
SMILESCC(=CCc1cc2ccccc2c2ccccc12)C(=O)O
InChIInChI=1S/C19H16O2/c1-13(19(20)21)10-11-15-12-14-6-2-3-7-16(14)18-9-5-4-8-17(15)18/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyQZUXPZGGTCCYOU-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.57
Rot. Bonds3

About 2-methyl-4-phenanthren-9-ylbut-2-enoic acid

2-methyl-4-phenanthren-9-ylbut-2-enoic acid (PubChem CID 173258879) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-methyl-4-phenanthren-9-ylbut-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-phenanthren-9-ylbut-2-enoic acid
PubChem CID173258879
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Name2-methyl-4-phenanthren-9-ylbut-2-enoic acid
SMILESCC(=CCc1cc2ccccc2c2ccccc12)C(=O)O
InChIInChI=1S/C19H16O2/c1-13(19(20)21)10-11-15-12-14-6-2-3-7-16(14)18-9-5-4-8-17(15)18/h2-10,12H,11H2,1H3,(H,20,21)
InChIKeyQZUXPZGGTCCYOU-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.57
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_3', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-naphthalen-1-ylbut-2-enamide
CID 67637200
acetic acid;chrysene
CID 175201446
methyl 2-(phenanthren-9-ylmethyl)prop-2-enoate
CID 87618745
9-(methoxymethyl)phenanthrene
CID 15557052
(E)-3-[4-[(E)-2-carboxyprop-1-enyl]naphthalen-2-yl]-2-methylprop-2-enoic acid
CID 67681163
10-ethylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 90794519
9-(phenoxymethyl)phenanthrene
CID 10265899
1-(2-phenanthren-9-ylphenyl)propan-2-one
CID 125333514
(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
CID 22062621
(E)-2-methyl-3-(2-methylnaphthalen-1-yl)prop-2-enoic acid
CID 170873203
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
anthracen-9-yl 2-methylbut-2-enoate
CID 173150522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenanthren-9-ylbut-2-enoic acid?
The IUPAC name of 2-methyl-4-phenanthren-9-ylbut-2-enoic acid (CID 173258879) is 2-methyl-4-phenanthren-9-ylbut-2-enoic acid.
What is the SMILES notation for 2-methyl-4-phenanthren-9-ylbut-2-enoic acid?
The canonical SMILES for 2-methyl-4-phenanthren-9-ylbut-2-enoic acid is CC(=CCc1cc2ccccc2c2ccccc12)C(=O)O.
What is the InChIKey of 2-methyl-4-phenanthren-9-ylbut-2-enoic acid?
The InChIKey is QZUXPZGGTCCYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2/c1-13(19(20)21)10-11-15-12-14-6-2-3-7-16(14)18-9-5-4-8-17(15)18/h2-10,12H,11H2,1H3,(H,20,21).
What are the key properties of 2-methyl-4-phenanthren-9-ylbut-2-enoic acid?
2-methyl-4-phenanthren-9-ylbut-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenanthren-9-ylbut-2-enoic acid is sourced from PubChem (CID 173258879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).