2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid

C32H26O2 — CID 174544039

IUPAC2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)c1c(C2CCCc3c2ccc2c3ccc3ccccc32)ccc2ccccc12
InChIInChI=1S/C32H26O2/c1-2-22(32(33)34)31-24-11-6-4-9-21(24)15-17-30(31)26-13-7-12-25-28-16-14-20-8-3-5-10-23(20)27(28)18-19-29(25)26/h2-6,8-11,14-19,22,26H,1,7,12-13H2,(H,33,34)
InChIKeyGQSLWMLSJPNVMB-UHFFFAOYSA-N
MW442.56 g/mol
LogP7.97
Rot. Bonds4

About 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid

2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid (PubChem CID 174544039) has the molecular formula C32H26O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid.

Molecular Properties

Compound Name2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid
PubChem CID174544039
Molecular FormulaC32H26O2
Molecular Weight442.56 g/mol
Exact Mass442.19
IUPAC Name2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)c1c(C2CCCc3c2ccc2c3ccc3ccccc32)ccc2ccccc12
InChIInChI=1S/C32H26O2/c1-2-22(32(33)34)31-24-11-6-4-9-21(24)15-17-30(31)26-13-7-12-25-28-16-14-20-8-3-5-10-23(20)27(28)18-19-29(25)26/h2-6,8-11,14-19,22,26H,1,7,12-13H2,(H,33,34)
InChIKeyGQSLWMLSJPNVMB-UHFFFAOYSA-N
XLogP7.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-amine
CID 174447083
azane;1-(4-ethylnaphthalen-1-yl)-1,2,3,4-tetrahydrochrysene;hydrochloride
CID 175285254
2-(1,2,3,4-tetrahydrochrysen-1-yl)quinoline-4-carbaldehyde
CID 174596585
2-(1,2,3,4-tetrahydrochrysen-1-yl)furan
CID 174587497
1-chloro-1,2,3,4-tetrahydrochrysene;1-phenylethanone
CID 174825712
tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
CID 174377147
naphthalen-1-ol;4-(1,2,3,4-tetrahydrochrysen-1-yl)pyridine
CID 174508021
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733
benzoyl benzoate;1-methyl-1,2,3,4-tetrahydrochrysene
CID 174434035
1-[2-bromo-4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174834129
bis(cyclohexa-2,5-diene-1,4-dione);formaldehyde;bis(2-oxo-2-(1,2,3,4-tetrahydrochrysen-1-yloxy)acetic acid)
CID 174381467
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid?
The IUPAC name of 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid (CID 174544039) is 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid.
What is the SMILES notation for 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid?
The canonical SMILES for 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid is C=CC(C(=O)O)c1c(C2CCCc3c2ccc2c3ccc3ccccc32)ccc2ccccc12.
What is the InChIKey of 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid?
The InChIKey is GQSLWMLSJPNVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O2/c1-2-22(32(33)34)31-24-11-6-4-9-21(24)15-17-30(31)26-13-7-12-25-28-16-14-20-8-3-5-10-23(20)27(28)18-19-29(25)26/h2-6,8-11,14-19,22,26H,1,7,12-13H2,(H,33,34).
What are the key properties of 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid?
2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid has a molecular weight of 442.56 g/mol, XLogP of 7.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-yl]but-3-enoic acid is sourced from PubChem (CID 174544039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).