methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate

C34H27ClFNO6 — CID 146301279

IUPACmethyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2oc(-c3cccc(-c4cccc(/C=C(\F)c5ccc(C(=O)OC)c(OC)c5)c4C)c3C)nc2c1
InChIInChI=1S/C34H27ClFNO6/c1-18-20(15-28(36)21-12-13-26(34(39)42-5)30(17-21)40-3)8-6-9-23(18)24-10-7-11-25(19(24)2)32-37-29-16-22(33(38)41-4)14-27(35)31(29)43-32/h6-17H,1-5H3/b28-15-
InChIKeyGCKHBYGPYZEUSH-MBTHVWNTSA-N
MW600.04 g/mol
LogP8.48
Rot. Bonds7

About methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate

methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 146301279) has the molecular formula C34H27ClFNO6 and a molecular weight of 600.04 g/mol. Its IUPAC name is methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate
PubChem CID146301279
Molecular FormulaC34H27ClFNO6
Molecular Weight600.04 g/mol
Exact Mass599.15
IUPAC Namemethyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2oc(-c3cccc(-c4cccc(/C=C(\F)c5ccc(C(=O)OC)c(OC)c5)c4C)c3C)nc2c1
InChIInChI=1S/C34H27ClFNO6/c1-18-20(15-28(36)21-12-13-26(34(39)42-5)30(17-21)40-3)8-6-9-23(18)24-10-7-11-25(19(24)2)32-37-29-16-22(33(38)41-4)14-27(35)31(29)43-32/h6-17H,1-5H3/b28-15-
InChIKeyGCKHBYGPYZEUSH-MBTHVWNTSA-N
XLogP8.48
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.04
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate (CID 146301279) is methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(Cl)c2oc(-c3cccc(-c4cccc(/C=C(\F)c5ccc(C(=O)OC)c(OC)c5)c4C)c3C)nc2c1.
What is the InChIKey of methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is GCKHBYGPYZEUSH-MBTHVWNTSA-N. The full InChI is InChI=1S/C34H27ClFNO6/c1-18-20(15-28(36)21-12-13-26(34(39)42-5)30(17-21)40-3)8-6-9-23(18)24-10-7-11-25(19(24)2)32-37-29-16-22(33(38)41-4)14-27(35)31(29)43-32/h6-17H,1-5H3/b28-15-.
What are the key properties of methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate?
methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 600.04 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2-[3-[3-[(Z)-2-fluoro-2-(3-methoxy-4-methoxycarbonylphenyl)ethenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 146301279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).