3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one

C28H26N2O4 — CID 1167270

IUPAC3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)oc12
InChIInChI=1S/C28H26N2O4/c1-33-24-14-8-13-22-19-23(28(32)34-26(22)24)27(31)30-17-15-29(16-18-30)25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,25H,15-18H2,1H3
InChIKeyJGFBCLXRNHVNIY-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.35
Rot. Bonds5

About 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one

3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one (PubChem CID 1167270) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
PubChem CID1167270
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)oc12
InChIInChI=1S/C28H26N2O4/c1-33-24-14-8-13-22-19-23(28(32)34-26(22)24)27(31)30-17-15-29(16-18-30)25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,25H,15-18H2,1H3
InChIKeyJGFBCLXRNHVNIY-UHFFFAOYSA-N
XLogP4.35
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
8-methoxy-3-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]chromen-2-one
CID 32903287
3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-8-methoxychromen-2-one
CID 2146242
3-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 1045007
1-(8-methoxy-2-oxochromene-3-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 26462498
3-[4-(1-adamantyl)piperazine-1-carbonyl]-8-methoxychromen-2-one
CID 3238543
8-methoxy-3-(7-phenyl-1,4-thiazepane-4-carbonyl)chromen-2-one
CID 72720367
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 112760338
8-methoxy-3-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-2-one
CID 122341533
8-methoxy-3-(1-oxa-4-thia-8-azaspiro[4.5]decane-8-carbonyl)chromen-2-one
CID 90510684
8-methoxy-3-[4-(thian-4-yl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 146078620

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one?
The IUPAC name of 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one (CID 1167270) is 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one is COc1cccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)oc12.
What is the InChIKey of 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one?
The InChIKey is JGFBCLXRNHVNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-33-24-14-8-13-22-19-23(28(32)34-26(22)24)27(31)30-17-15-29(16-18-30)25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,19,25H,15-18H2,1H3.
What are the key properties of 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one?
3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one has a molecular weight of 454.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazine-1-carbonyl)-8-methoxychromen-2-one is sourced from PubChem (CID 1167270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).