5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid

C29H27ClF3NO5 — CID 174210300

IUPAC5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid
SMILESCC1(C)CCc2cc(C(C)(C)c3cc(Cl)ccc3N(C=O)c3ccc(OC(F)(F)F)c(C(=O)O)c3)ccc2O1
InChIInChI=1S/C29H27ClF3NO5/c1-27(2)12-11-17-13-18(5-9-24(17)38-27)28(3,4)22-14-19(30)6-8-23(22)34(16-35)20-7-10-25(39-29(31,32)33)21(15-20)26(36)37/h5-10,13-16H,11-12H2,1-4H3,(H,36,37)
InChIKeyFUXAWTFTPWUASR-UHFFFAOYSA-N
MW561.98 g/mol
LogP7.66
Rot. Bonds7

About 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid

5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid (PubChem CID 174210300) has the molecular formula C29H27ClF3NO5 and a molecular weight of 561.98 g/mol. Its IUPAC name is 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid
PubChem CID174210300
Molecular FormulaC29H27ClF3NO5
Molecular Weight561.98 g/mol
Exact Mass561.15
IUPAC Name5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid
SMILESCC1(C)CCc2cc(C(C)(C)c3cc(Cl)ccc3N(C=O)c3ccc(OC(F)(F)F)c(C(=O)O)c3)ccc2O1
InChIInChI=1S/C29H27ClF3NO5/c1-27(2)12-11-17-13-18(5-9-24(17)38-27)28(3,4)22-14-19(30)6-8-23(22)34(16-35)20-7-10-25(39-29(31,32)33)21(15-20)26(36)37/h5-10,13-16H,11-12H2,1-4H3,(H,36,37)
InChIKeyFUXAWTFTPWUASR-UHFFFAOYSA-N
XLogP7.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.98
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid?
The IUPAC name of 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid (CID 174210300) is 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid is CC1(C)CCc2cc(C(C)(C)c3cc(Cl)ccc3N(C=O)c3ccc(OC(F)(F)F)c(C(=O)O)c3)ccc2O1.
What is the InChIKey of 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid?
The InChIKey is FUXAWTFTPWUASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3NO5/c1-27(2)12-11-17-13-18(5-9-24(17)38-27)28(3,4)22-14-19(30)6-8-23(22)34(16-35)20-7-10-25(39-29(31,32)33)21(15-20)26(36)37/h5-10,13-16H,11-12H2,1-4H3,(H,36,37).
What are the key properties of 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid?
5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid has a molecular weight of 561.98 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-2-yl]-N-formylanilino]-2-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 174210300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).