(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate

C28H37F3O4 — CID 87634016

IUPAC(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCC(CCC(=O)Oc1ccc2ccc(=O)oc2c1)C(F)(F)F
InChIInChI=1S/C28H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(28(29,30)31)17-20-26(32)34-24-18-15-22-16-19-27(33)35-25(22)21-24/h9-10,15-16,18-19,21,23H,2-8,11-14,17,20H2,1H3/b10-9-
InChIKeyLFMZTOUSUXUISR-KTKRTIGZSA-N
MW494.59 g/mol
LogP8.52
Rot. Bonds16

About (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate

(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate (PubChem CID 87634016) has the molecular formula C28H37F3O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate
PubChem CID87634016
Molecular FormulaC28H37F3O4
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC Name(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCC(CCC(=O)Oc1ccc2ccc(=O)oc2c1)C(F)(F)F
InChIInChI=1S/C28H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(28(29,30)31)17-20-26(32)34-24-18-15-22-16-19-27(33)35-25(22)21-24/h9-10,15-16,18-19,21,23H,2-8,11-14,17,20H2,1H3/b10-9-
InChIKeyLFMZTOUSUXUISR-KTKRTIGZSA-N
XLogP8.52
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
CID 87531797
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) butanoate
CID 781717
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
CID 11772300
(4-hexyl-3-hydroxyphenyl) (Z)-octadec-9-enoate
CID 68852300
(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate
CID 134576888
(2-oxochromen-7-yl) (E)-3-methylpent-2-enoate
CID 87532095

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate?
The IUPAC name of (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate (CID 87634016) is (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate.
What is the SMILES notation for (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate?
The canonical SMILES for (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate is CCCCCCCC/C=C\CCCCC(CCC(=O)Oc1ccc2ccc(=O)oc2c1)C(F)(F)F.
What is the InChIKey of (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate?
The InChIKey is LFMZTOUSUXUISR-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H37F3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(28(29,30)31)17-20-26(32)34-24-18-15-22-16-19-27(33)35-25(22)21-24/h9-10,15-16,18-19,21,23H,2-8,11-14,17,20H2,1H3/b10-9-.
What are the key properties of (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate?
(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate has a molecular weight of 494.59 g/mol, XLogP of 8.52, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate is sourced from PubChem (CID 87634016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).