[4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate

C35H29FN2O9 — CID 121423147

IUPAC[4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
SMILESCOc1cccc(NC(=O)CC2=C(C)/C(=C/c3cc(OC)c(OC(=O)Oc4ccc([N+](=O)[O-])cc4)c(OC)c3)c3ccc(F)cc32)c1
InChIInChI=1S/C35H29FN2O9/c1-20-28(27-13-8-22(36)17-30(27)29(20)19-33(39)37-23-6-5-7-26(18-23)43-2)14-21-15-31(44-3)34(32(16-21)45-4)47-35(40)46-25-11-9-24(10-12-25)38(41)42/h5-18H,19H2,1-4H3,(H,37,39)/b28-14-
InChIKeyIFLZIGMFACDLEQ-MUXKCCDJSA-N
MW640.62 g/mol
LogP7.69
Rot. Bonds10

About [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate

[4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate (PubChem CID 121423147) has the molecular formula C35H29FN2O9 and a molecular weight of 640.62 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
PubChem CID121423147
Molecular FormulaC35H29FN2O9
Molecular Weight640.62 g/mol
Exact Mass640.19
IUPAC Name[4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
SMILESCOc1cccc(NC(=O)CC2=C(C)/C(=C/c3cc(OC)c(OC(=O)Oc4ccc([N+](=O)[O-])cc4)c(OC)c3)c3ccc(F)cc32)c1
InChIInChI=1S/C35H29FN2O9/c1-20-28(27-13-8-22(36)17-30(27)29(20)19-33(39)37-23-6-5-7-26(18-23)43-2)14-21-15-31(44-3)34(32(16-21)45-4)47-35(40)46-25-11-9-24(10-12-25)38(41)42/h5-18H,19H2,1-4H3,(H,37,39)/b28-14-
InChIKeyIFLZIGMFACDLEQ-MUXKCCDJSA-N
XLogP7.69
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
CID 121423145
[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 121418245
(4-nitrophenyl) 3-[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]propanoate
CID 121422987
2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(3-methylphenyl)acetamide
CID 121418254
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
CID 121418205
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 140722051
2-[(3E)-3-[(3,5-dimethoxy-4-sulfanylphenyl)methylidene]-6-fluoro-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 121417845
2-[(3Z)-6-methoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 154599731
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
2-(2-fluoro-4-nitrophenoxy)-N-(3-methoxyphenyl)acetamide
CID 46484655

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate?
The IUPAC name of [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate (CID 121423147) is [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate is COc1cccc(NC(=O)CC2=C(C)/C(=C/c3cc(OC)c(OC(=O)Oc4ccc([N+](=O)[O-])cc4)c(OC)c3)c3ccc(F)cc32)c1.
What is the InChIKey of [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate?
The InChIKey is IFLZIGMFACDLEQ-MUXKCCDJSA-N. The full InChI is InChI=1S/C35H29FN2O9/c1-20-28(27-13-8-22(36)17-30(27)29(20)19-33(39)37-23-6-5-7-26(18-23)43-2)14-21-15-31(44-3)34(32(16-21)45-4)47-35(40)46-25-11-9-24(10-12-25)38(41)42/h5-18H,19H2,1-4H3,(H,37,39)/b28-14-.
What are the key properties of [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate?
[4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate has a molecular weight of 640.62 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 121423147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).