2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one

C21H21N3O4 — CID 172562176

IUPAC2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one
SMILESC/C=C(\C=C/CC)Oc1ccc(C2NC(=O)c3cc([N+](=O)[O-])ccc3N2)cc1
InChIInChI=1S/C21H21N3O4/c1-3-5-6-16(4-2)28-17-10-7-14(8-11-17)20-22-19-12-9-15(24(26)27)13-18(19)21(25)23-20/h4-13,20,22H,3H2,1-2H3,(H,23,25)/b6-5-,16-4+
InChIKeyKDIDFIWEMJKNFF-QRHXCOLQSA-N
MW379.42 g/mol
LogP4.70
Rot. Bonds6

About 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one

2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 172562176) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one
PubChem CID172562176
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one
SMILESC/C=C(\C=C/CC)Oc1ccc(C2NC(=O)c3cc([N+](=O)[O-])ccc3N2)cc1
InChIInChI=1S/C21H21N3O4/c1-3-5-6-16(4-2)28-17-10-7-14(8-11-17)20-22-19-12-9-15(24(26)27)13-18(19)21(25)23-20/h4-13,20,22H,3H2,1-2H3,(H,23,25)/b6-5-,16-4+
InChIKeyKDIDFIWEMJKNFF-QRHXCOLQSA-N
XLogP4.70
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
6-nitro-2-pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one
CID 45113124
(2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 7176829
6-nitro-2-pyridin-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 2796989
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
6-nitro-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrido[2,3-d]pyrimidin-4-one
CID 10064275
ethyl (2R)-5-methyl-2-(4-nitrophenyl)-4-oxo-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 1424784
6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one
CID 175096543
ethane;2-(4-hydroxyphenyl)-6-nitro-2,3-dihydro-1,3-benzothiazin-4-one
CID 172562177
5-methoxy-2-(4-nitrophenyl)-2,3-dihydro-1H-pyrimidin-4-one
CID 142765184
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61279765
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one (CID 172562176) is 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one is C/C=C(\C=C/CC)Oc1ccc(C2NC(=O)c3cc([N+](=O)[O-])ccc3N2)cc1.
What is the InChIKey of 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is KDIDFIWEMJKNFF-QRHXCOLQSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-5-6-16(4-2)28-17-10-7-14(8-11-17)20-22-19-12-9-15(24(26)27)13-18(19)21(25)23-20/h4-13,20,22H,3H2,1-2H3,(H,23,25)/b6-5-,16-4+.
What are the key properties of 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one?
2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 379.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 172562176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).