(4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate

C29H33F3O5 — CID 102448741

IUPAC(4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(OC(=O)c2cc3ccc(C(F)(F)F)cc3oc2=O)cc1
InChIInChI=1S/C29H33F3O5/c1-2-3-4-5-6-7-8-9-10-11-18-35-23-14-16-24(17-15-23)36-27(33)25-19-21-12-13-22(29(30,31)32)20-26(21)37-28(25)34/h12-17,19-20H,2-11,18H2,1H3
InChIKeyYKVKBBZPYAVBIH-UHFFFAOYSA-N
MW518.57 g/mol
LogP8.33
Rot. Bonds14

About (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate

(4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate (PubChem CID 102448741) has the molecular formula C29H33F3O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate.

Molecular Properties

Compound Name(4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate
PubChem CID102448741
Molecular FormulaC29H33F3O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Name(4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(OC(=O)c2cc3ccc(C(F)(F)F)cc3oc2=O)cc1
InChIInChI=1S/C29H33F3O5/c1-2-3-4-5-6-7-8-9-10-11-18-35-23-14-16-24(17-15-23)36-27(33)25-19-21-12-13-22(29(30,31)32)20-26(21)37-28(25)34/h12-17,19-20H,2-11,18H2,1H3
InChIKeyYKVKBBZPYAVBIH-UHFFFAOYSA-N
XLogP8.33
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
3-acetyl-7-butoxychromen-2-one
CID 166072598
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
CID 101162550
methyl 2-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]chromene-3-carboxylate
CID 86343169
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
(2-oxochromen-6-yl) 4-hexoxybenzoate
CID 101271513
(2-oxochromen-6-yl) 4-decoxybenzoate
CID 101364816
[3-(4-hexoxyphenyl)-2-oxochromen-7-yl] propanoate
CID 143982034
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
N-[2-chloro-5-(trifluoromethyl)phenyl]-7-ethoxy-2-oxochromene-3-carboxamide
CID 5262644
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940

Frequently Asked Questions

What is the IUPAC name of (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate?
The IUPAC name of (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate (CID 102448741) is (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate.
What is the SMILES notation for (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate?
The canonical SMILES for (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate is CCCCCCCCCCCCOc1ccc(OC(=O)c2cc3ccc(C(F)(F)F)cc3oc2=O)cc1.
What is the InChIKey of (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate?
The InChIKey is YKVKBBZPYAVBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3O5/c1-2-3-4-5-6-7-8-9-10-11-18-35-23-14-16-24(17-15-23)36-27(33)25-19-21-12-13-22(29(30,31)32)20-26(21)37-28(25)34/h12-17,19-20H,2-11,18H2,1H3.
What are the key properties of (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate?
(4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 8.33, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecoxyphenyl) 2-oxo-7-(trifluoromethyl)chromene-3-carboxylate is sourced from PubChem (CID 102448741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).