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

C26H26N4O5 — CID 136931650

IUPAC5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid
SMILES[H]/N=C(C)/C(=N/Nc1cccc(-c2ccc(C(=O)O)o2)c1O)C(=O)Nc1ccc2c(c1)CC(C)(C)C2
InChIInChI=1S/C26H26N4O5/c1-14(27)22(24(32)28-17-8-7-15-12-26(2,3)13-16(15)11-17)30-29-19-6-4-5-18(23(19)31)20-9-10-21(35-20)25(33)34/h4-11,27,29,31H,12-13H2,1-3H3,(H,28,32)(H,33,34)/b27-14+,30-22-
InChIKeyCJUBEQPRDMLZOC-MTUKAXGZSA-N
MW474.52 g/mol
LogP4.92
Rot. Bonds7

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

5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid (PubChem CID 136931650) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid
PubChem CID136931650
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid
SMILES[H]/N=C(C)/C(=N/Nc1cccc(-c2ccc(C(=O)O)o2)c1O)C(=O)Nc1ccc2c(c1)CC(C)(C)C2
InChIInChI=1S/C26H26N4O5/c1-14(27)22(24(32)28-17-8-7-15-12-26(2,3)13-16(15)11-17)30-29-19-6-4-5-18(23(19)31)20-9-10-21(35-20)25(33)34/h4-11,27,29,31H,12-13H2,1-3H3,(H,28,32)(H,33,34)/b27-14+,30-22-
InChIKeyCJUBEQPRDMLZOC-MTUKAXGZSA-N
XLogP4.92
TPSA148.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid (CID 136931650) is 5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid is [H]/N=C(C)/C(=N/Nc1cccc(-c2ccc(C(=O)O)o2)c1O)C(=O)Nc1ccc2c(c1)CC(C)(C)C2.
What is the InChIKey of 5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid?
The InChIKey is CJUBEQPRDMLZOC-MTUKAXGZSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-14(27)22(24(32)28-17-8-7-15-12-26(2,3)13-16(15)11-17)30-29-19-6-4-5-18(23(19)31)20-9-10-21(35-20)25(33)34/h4-11,27,29,31H,12-13H2,1-3H3,(H,28,32)(H,33,34)/b27-14+,30-22-.
What are the key properties of 5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid?
5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid is sourced from PubChem (CID 136931650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).