3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid

C28H27FN4O4 — CID 136931632

About 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid

3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid (PubChem CID 136931632) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
• PubChem CID: 136931632
• Molecular Formula: C28H27FN4O4
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.20
• IUPAC Name: 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
• SMILES: [H]/N=C(C)/C(=N/Nc1cc(F)cc(-c2cccc(C(=O)O)c2)c1O)C(=O)Nc1ccc2c(c1)C(C)(C)CC2
• InChI: InChI=1S/C28H27FN4O4/c1-15(30)24(26(35)31-20-8-7-16-9-10-28(2,3)22(16)14-20)33-32-23-13-19(29)12-21(25(23)34)17-5-4-6-18(11-17)27(36)37/h4-8,11-14,30,32,34H,9-10H2,1-3H3,(H,31,35)(H,36,37)/b30-15+,33-24-
• InChIKey: UCRCYHCQDGXGJV-DZTUTYNNSA-N
• XLogP: 5.57
• TPSA: 134.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?

The IUPAC name of 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid (CID 136931632) is 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid.

What is the SMILES notation for 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?

The canonical SMILES for 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid is [H]/N=C(C)/C(=N/Nc1cc(F)cc(-c2cccc(C(=O)O)c2)c1O)C(=O)Nc1ccc2c(c1)C(C)(C)CC2.

What is the InChIKey of 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?

The InChIKey is UCRCYHCQDGXGJV-DZTUTYNNSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-15(30)24(26(35)31-20-8-7-16-9-10-28(2,3)22(16)14-20)33-32-23-13-19(29)12-21(25(23)34)17-5-4-6-18(11-17)27(36)37/h4-8,11-14,30,32,34H,9-10H2,1-3H3,(H,31,35)(H,36,37)/b30-15+,33-24-.

What are the key properties of 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid?

3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid has a molecular weight of 502.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2Z)-2-[1-[(3,3-dimethyl-1,2-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid is sourced from PubChem (CID 136931632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).