3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one

C30H28N4O6 — CID 2967925

IUPAC3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one
SMILESO=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C30H28N4O6/c35-29(23-6-3-5-21(18-23)25-19-22-4-1-2-7-28(22)40-30(25)36)33-12-10-31(11-13-33)24-8-9-26(34(37)38)27(20-24)32-14-16-39-17-15-32/h1-9,18-20H,10-17H2
InChIKeyCPEPSYXJXYWFOY-UHFFFAOYSA-N
MW540.58 g/mol
LogP4.17
Rot. Bonds5

About 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one

3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one (PubChem CID 2967925) has the molecular formula C30H28N4O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one
PubChem CID2967925
Molecular FormulaC30H28N4O6
Molecular Weight540.58 g/mol
Exact Mass540.20
IUPAC Name3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one
SMILESO=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C30H28N4O6/c35-29(23-6-3-5-21(18-23)25-19-22-4-1-2-7-28(22)40-30(25)36)33-12-10-31(11-13-33)24-8-9-26(34(37)38)27(20-24)32-14-16-39-17-15-32/h1-9,18-20H,10-17H2
InChIKeyCPEPSYXJXYWFOY-UHFFFAOYSA-N
XLogP4.17
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
4-morpholin-4-yl-3-nitro-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 2969309
3-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]chromen-2-one
CID 2959712
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 17050042
N-(3-chloro-4-morpholin-4-ylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 1253836
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 5156188
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
3-[3-[4-(2-methoxyethyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 171388252
3-[3-[(3S)-3-aminopiperidine-1-carbonyl]phenyl]chromen-2-one
CID 171914664
3-[3-[(3S)-3-ethylmorpholine-4-carbonyl]phenyl]chromen-2-one
CID 171908503

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one?
The IUPAC name of 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one (CID 2967925) is 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one.
What is the SMILES notation for 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one?
The canonical SMILES for 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one is O=C(c1cccc(-c2cc3ccccc3oc2=O)c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.
What is the InChIKey of 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one?
The InChIKey is CPEPSYXJXYWFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O6/c35-29(23-6-3-5-21(18-23)25-19-22-4-1-2-7-28(22)40-30(25)36)33-12-10-31(11-13-33)24-8-9-26(34(37)38)27(20-24)32-14-16-39-17-15-32/h1-9,18-20H,10-17H2.
What are the key properties of 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one?
3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one has a molecular weight of 540.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one is sourced from PubChem (CID 2967925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).