2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C37H32F2N2O8 — CID 122190253

IUPAC2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C37H32F2N2O8/c1-46-34-19-24(5-17-32(34)48-22-36(44)40-28-11-7-26(38)8-12-28)3-15-30(42)21-31(43)16-4-25-6-18-33(35(20-25)47-2)49-23-37(45)41-29-13-9-27(39)10-14-29/h3-21,42H,22-23H2,1-2H3,(H,40,44)(H,41,45)/b15-3+,16-4+,30-21-
InChIKeySGECKCLGAWNGLV-QKMBNCDZSA-N
MW670.67 g/mol
LogP6.75
Rot. Bonds15

About 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 122190253) has the molecular formula C37H32F2N2O8 and a molecular weight of 670.67 g/mol. Its IUPAC name is 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID122190253
Molecular FormulaC37H32F2N2O8
Molecular Weight670.67 g/mol
Exact Mass670.21
IUPAC Name2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C37H32F2N2O8/c1-46-34-19-24(5-17-32(34)48-22-36(44)40-28-11-7-26(38)8-12-28)3-15-30(42)21-31(43)16-4-25-6-18-33(35(20-25)47-2)49-23-37(45)41-29-13-9-27(39)10-14-29/h3-21,42H,22-23H2,1-2H3,(H,40,44)(H,41,45)/b15-3+,16-4+,30-21-
InChIKeySGECKCLGAWNGLV-QKMBNCDZSA-N
XLogP6.75
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.67
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[(1E,3Z,6E)-3-hydroxy-7-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]acetate
CID 10414053
N-(4-fluorophenyl)-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 3619627
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]-N-phenylacetamide
CID 19567091
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(1E,4Z,6E)-7-(3,4-dimethoxyphenyl)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-5-hydroxyhepta-1,4,6-trien-3-one
CID 53483993
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910
N-(4-fluorophenyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 28913369
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 18279710
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257174
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
CID 173379897
N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-(1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 2721716
2-[4-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 119253969

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 122190253) is 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is SGECKCLGAWNGLV-QKMBNCDZSA-N. The full InChI is InChI=1S/C37H32F2N2O8/c1-46-34-19-24(5-17-32(34)48-22-36(44)40-28-11-7-26(38)8-12-28)3-15-30(42)21-31(43)16-4-25-6-18-33(35(20-25)47-2)49-23-37(45)41-29-13-9-27(39)10-14-29/h3-21,42H,22-23H2,1-2H3,(H,40,44)(H,41,45)/b15-3+,16-4+,30-21-.
What are the key properties of 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?
2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 670.67 g/mol, XLogP of 6.75, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E,3Z,6E)-7-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-3-hydroxy-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 122190253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).