4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid

C33H28FN3O4 — CID 175061658

IUPAC4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CO)cnc45)c3C)c2C)ccc1C(=O)O
InChIInChI=1S/C33H28FN3O4/c1-19-22(15-28(34)23-10-11-27(33(39)40)30(16-23)41-3)6-4-7-25(19)26-8-5-9-29(20(26)2)37-32-31-24(12-13-35-32)14-21(18-38)17-36-31/h4-17,38H,18H2,1-3H3,(H,35,37)(H,39,40)/b28-15-
InChIKeyKRZUEXRNWXNMGY-MBTHVWNTSA-N
MW549.60 g/mol
LogP7.32
Rot. Bonds8

About 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid

4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid (PubChem CID 175061658) has the molecular formula C33H28FN3O4 and a molecular weight of 549.60 g/mol. Its IUPAC name is 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid
PubChem CID175061658
Molecular FormulaC33H28FN3O4
Molecular Weight549.60 g/mol
Exact Mass549.21
IUPAC Name4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CO)cnc45)c3C)c2C)ccc1C(=O)O
InChIInChI=1S/C33H28FN3O4/c1-19-22(15-28(34)23-10-11-27(33(39)40)30(16-23)41-3)6-4-7-25(19)26-8-5-9-29(20(26)2)37-32-31-24(12-13-35-32)14-21(18-38)17-36-31/h4-17,38H,18H2,1-3H3,(H,35,37)(H,39,40)/b28-15-
InChIKeyKRZUEXRNWXNMGY-MBTHVWNTSA-N
XLogP7.32
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid?
The IUPAC name of 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid (CID 175061658) is 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid is COc1cc(/C(F)=C/c2cccc(-c3cccc(Nc4nccc5cc(CO)cnc45)c3C)c2C)ccc1C(=O)O.
What is the InChIKey of 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid?
The InChIKey is KRZUEXRNWXNMGY-MBTHVWNTSA-N. The full InChI is InChI=1S/C33H28FN3O4/c1-19-22(15-28(34)23-10-11-27(33(39)40)30(16-23)41-3)6-4-7-25(19)26-8-5-9-29(20(26)2)37-32-31-24(12-13-35-32)14-21(18-38)17-36-31/h4-17,38H,18H2,1-3H3,(H,35,37)(H,39,40)/b28-15-.
What are the key properties of 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid?
4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid has a molecular weight of 549.60 g/mol, XLogP of 7.32, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-fluoro-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 175061658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).