[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C33H23ClF3NO7 — CID 4028987

IUPAC[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)OCc1ccccc1
InChIInChI=1S/C33H23ClF3NO7/c34-22-11-13-23(14-12-22)43-29-28(39)25-16-15-24(18-27(25)45-30(29)33(35,36)37)44-31(40)26(17-20-7-3-1-4-8-20)38-32(41)42-19-21-9-5-2-6-10-21/h1-16,18,26H,17,19H2,(H,38,41)
InChIKeyNTQVHFCICZHJBE-UHFFFAOYSA-N
MW637.99 g/mol
LogP7.70
Rot. Bonds9

About [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 4028987) has the molecular formula C33H23ClF3NO7 and a molecular weight of 637.99 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID4028987
Molecular FormulaC33H23ClF3NO7
Molecular Weight637.99 g/mol
Exact Mass637.11
IUPAC Name[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)OCc1ccccc1
InChIInChI=1S/C33H23ClF3NO7/c34-22-11-13-23(14-12-22)43-29-28(39)25-16-15-24(18-27(25)45-30(29)33(35,36)37)44-31(40)26(17-20-7-3-1-4-8-20)38-32(41)42-19-21-9-5-2-6-10-21/h1-16,18,26H,17,19H2,(H,38,41)
InChIKeyNTQVHFCICZHJBE-UHFFFAOYSA-N
XLogP7.70
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.99
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 3837776
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 7567176
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 4066518
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
CID 4202898
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 2295438
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3426656
[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 4028987) is [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc2c1)OCc1ccccc1.
What is the InChIKey of [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is NTQVHFCICZHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23ClF3NO7/c34-22-11-13-23(14-12-22)43-29-28(39)25-16-15-24(18-27(25)45-30(29)33(35,36)37)44-31(40)26(17-20-7-3-1-4-8-20)38-32(41)42-19-21-9-5-2-6-10-21/h1-16,18,26H,17,19H2,(H,38,41).
What are the key properties of [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 637.99 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 4028987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).