4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid

C23H21NO4 — CID 163644620

IUPAC4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid
SMILES[H]/N=C1/C(C2=CC3=C(OC2)C(OC)=C(C)CC3)=CC=C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21NO4/c1-13-3-4-16-11-17(12-28-22(16)21(13)27-2)19-10-9-18(20(19)24)14-5-7-15(8-6-14)23(25)26/h5-11,24H,3-4,12H2,1-2H3,(H,25,26)/b24-20+
InChIKeyIHEVVUGEBBYJKB-HIXSDJFHSA-N
MW375.42 g/mol
LogP4.65
Rot. Bonds4

About 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid

4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid (PubChem CID 163644620) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid
PubChem CID163644620
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid
SMILES[H]/N=C1/C(C2=CC3=C(OC2)C(OC)=C(C)CC3)=CC=C1c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21NO4/c1-13-3-4-16-11-17(12-28-22(16)21(13)27-2)19-10-9-18(20(19)24)14-5-7-15(8-6-14)23(25)26/h5-11,24H,3-4,12H2,1-2H3,(H,25,26)/b24-20+
InChIKeyIHEVVUGEBBYJKB-HIXSDJFHSA-N
XLogP4.65
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid?
The IUPAC name of 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid (CID 163644620) is 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid?
The canonical SMILES for 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid is [H]/N=C1/C(C2=CC3=C(OC2)C(OC)=C(C)CC3)=CC=C1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid?
The InChIKey is IHEVVUGEBBYJKB-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H21NO4/c1-13-3-4-16-11-17(12-28-22(16)21(13)27-2)19-10-9-18(20(19)24)14-5-7-15(8-6-14)23(25)26/h5-11,24H,3-4,12H2,1-2H3,(H,25,26)/b24-20+.
What are the key properties of 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid?
4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid has a molecular weight of 375.42 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-imino-4-(8-methoxy-7-methyl-5,6-dihydro-2H-chromen-3-yl)cyclopenta-1,3-dien-1-yl]benzoic acid is sourced from PubChem (CID 163644620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).