2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid

C35H27N5O7 — CID 134345882

IUPAC2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid
SMILESC=C1C=CC(=O)C=C1Oc1cc(N2CCN(C(=O)Cc3cc(=O)oc4cc(N=[N+]=[N-])ccc34)CC2)ccc1-c1ccccc1C(=O)O
InChIInChI=1S/C35H27N5O7/c1-21-6-9-25(41)20-30(21)46-32-19-24(8-11-28(32)27-4-2-3-5-29(27)35(44)45)39-12-14-40(15-13-39)33(42)16-22-17-34(43)47-31-18-23(37-38-36)7-10-26(22)31/h2-11,17-20H,1,12-16H2,(H,44,45)
InChIKeyWUAPJYRJRSLESQ-UHFFFAOYSA-N
MW629.63 g/mol
LogP5.95
Rot. Bonds8

About 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid

2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid (PubChem CID 134345882) has the molecular formula C35H27N5O7 and a molecular weight of 629.63 g/mol. Its IUPAC name is 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid
PubChem CID134345882
Molecular FormulaC35H27N5O7
Molecular Weight629.63 g/mol
Exact Mass629.19
IUPAC Name2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid
SMILESC=C1C=CC(=O)C=C1Oc1cc(N2CCN(C(=O)Cc3cc(=O)oc4cc(N=[N+]=[N-])ccc34)CC2)ccc1-c1ccccc1C(=O)O
InChIInChI=1S/C35H27N5O7/c1-21-6-9-25(41)20-30(21)46-32-19-24(8-11-28(32)27-4-2-3-5-29(27)35(44)45)39-12-14-40(15-13-39)33(42)16-22-17-34(43)47-31-18-23(37-38-36)7-10-26(22)31/h2-11,17-20H,1,12-16H2,(H,44,45)
InChIKeyWUAPJYRJRSLESQ-UHFFFAOYSA-N
XLogP5.95
TPSA166.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[6'-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2-benzoylsulfanylbenzoate
CID 132942361
4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 71698422
4-[2-(methylamino)ethyl]-7-(4-methylpiperazin-1-yl)chromen-2-one
CID 155268009
1-[4-(4-azidophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 151966929
(7-hydroxy-2-oxochromen-4-yl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 8526949
6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 4892556
7-[2-[4-[(dimethylamino)methyl]-4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethylchromen-2-one
CID 171914852
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzoic acid
CID 66545464
7-methyl-4-[2-oxo-2-(4-pyrimidin-2-yloxypiperidin-1-yl)ethyl]chromen-2-one
CID 171906546
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
1-[4-(3-chloro-4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077100
tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
CID 130228437

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid?
The IUPAC name of 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid (CID 134345882) is 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid.
What is the SMILES notation for 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid?
The canonical SMILES for 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid is C=C1C=CC(=O)C=C1Oc1cc(N2CCN(C(=O)Cc3cc(=O)oc4cc(N=[N+]=[N-])ccc34)CC2)ccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid?
The InChIKey is WUAPJYRJRSLESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5O7/c1-21-6-9-25(41)20-30(21)46-32-19-24(8-11-28(32)27-4-2-3-5-29(27)35(44)45)39-12-14-40(15-13-39)33(42)16-22-17-34(43)47-31-18-23(37-38-36)7-10-26(22)31/h2-11,17-20H,1,12-16H2,(H,44,45).
What are the key properties of 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid?
2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid has a molecular weight of 629.63 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(7-azido-2-oxochromen-4-yl)acetyl]piperazin-1-yl]-2-(6-methylidene-3-oxocyclohexa-1,4-dien-1-yl)oxyphenyl]benzoic acid is sourced from PubChem (CID 134345882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).