4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid

C34H30F3NO6 — CID 24740084

IUPAC4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1CC[C@@H](c2ccccc2OC)OC1=O
InChIInChI=1S/C34H30F3NO6/c1-20-16-22(32(39)40)8-11-25(20)21-9-13-30(43-3)28(18-21)26-12-10-24(34(35,36)37)17-23(26)19-38-15-14-31(44-33(38)41)27-6-4-5-7-29(27)42-2/h4-13,16-18,31H,14-15,19H2,1-3H3,(H,39,40)/t31-/m0/s1
InChIKeyLESBXADRNNYCNI-HKBQPEDESA-N
MW605.61 g/mol
LogP8.15
Rot. Bonds8

About 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid

4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid (PubChem CID 24740084) has the molecular formula C34H30F3NO6 and a molecular weight of 605.61 g/mol. Its IUPAC name is 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid
PubChem CID24740084
Molecular FormulaC34H30F3NO6
Molecular Weight605.61 g/mol
Exact Mass605.20
IUPAC Name4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1CC[C@@H](c2ccccc2OC)OC1=O
InChIInChI=1S/C34H30F3NO6/c1-20-16-22(32(39)40)8-11-25(20)21-9-13-30(43-3)28(18-21)26-12-10-24(34(35,36)37)17-23(26)19-38-15-14-31(44-33(38)41)27-6-4-5-7-29(27)42-2/h4-13,16-18,31H,14-15,19H2,1-3H3,(H,39,40)/t31-/m0/s1
InChIKeyLESBXADRNNYCNI-HKBQPEDESA-N
XLogP8.15
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid (CID 24740084) is 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1CN1CC[C@@H](c2ccccc2OC)OC1=O.
What is the InChIKey of 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?
The InChIKey is LESBXADRNNYCNI-HKBQPEDESA-N. The full InChI is InChI=1S/C34H30F3NO6/c1-20-16-22(32(39)40)8-11-25(20)21-9-13-30(43-3)28(18-21)26-12-10-24(34(35,36)37)17-23(26)19-38-15-14-31(44-33(38)41)27-6-4-5-7-29(27)42-2/h4-13,16-18,31H,14-15,19H2,1-3H3,(H,39,40)/t31-/m0/s1.
What are the key properties of 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid?
4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid has a molecular weight of 605.61 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[2-[[(6S)-6-(2-methoxyphenyl)-2-oxo-1,3-oxazinan-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 24740084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).