(3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one

C16H10ClNO2 — CID 102431034

IUPAC(3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one
SMILESO=C1/C=C\C(c2ccc(Cl)cc2)=N/c2ccccc2O1
InChIInChI=1S/C16H10ClNO2/c17-12-7-5-11(6-8-12)13-9-10-16(19)20-15-4-2-1-3-14(15)18-13/h1-10H/b10-9-,18-13+
InChIKeyYRGGMGZVHADXFR-FMPTWKBHSA-N
MW283.71 g/mol
LogP3.94
Rot. Bonds1

About (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one

(3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one (PubChem CID 102431034) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one.

Molecular Properties

Compound Name(3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one
PubChem CID102431034
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name(3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one
SMILESO=C1/C=C\C(c2ccc(Cl)cc2)=N/c2ccccc2O1
InChIInChI=1S/C16H10ClNO2/c17-12-7-5-11(6-8-12)13-9-10-16(19)20-15-4-2-1-3-14(15)18-13/h1-10H/b10-9-,18-13+
InChIKeyYRGGMGZVHADXFR-FMPTWKBHSA-N
XLogP3.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 100817143
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CID 71373456
1,4-bis(4-chlorophenyl)furo[3,4-c]furan-3,6-dione
CID 12695053
2-(4-chlorophenyl)-4H-1,3-benzoxazine
CID 19099047
(5Z)-5-[(4-chlorophenyl)methylidene]furan-2-one
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(5E)-5-[(4-chlorophenyl)methylidene]furan-2-one
CID 13415930
3,4-bis(4-chlorophenyl)-1,6,2,5-dioxadiazepin-7-one
CID 11450474
2-(4-chlorophenyl)-4aH-[1]benzofuro[3,2-d]pyrimidin-4-one
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(3Z)-5-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]furan-2-one
CID 177426149
3-chloro-6-(1-methylpyridin-1-ium-4-yl)benzo[b][1,4]benzoxazepine iodide
CID 23342648
ethyl 4-(4-chlorophenyl)-1,5-benzothiazepine-2-carboxylate
CID 141176199
2-(4-chlorophenyl)-5-(dimethyl-λ4-sulfanylidene)-1,3-oxazine-4,6-dione
CID 4120941

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one?
The IUPAC name of (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one (CID 102431034) is (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one.
What is the SMILES notation for (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one?
The canonical SMILES for (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one is O=C1/C=C\C(c2ccc(Cl)cc2)=N/c2ccccc2O1.
What is the InChIKey of (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one?
The InChIKey is YRGGMGZVHADXFR-FMPTWKBHSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-12-7-5-11(6-8-12)13-9-10-16(19)20-15-4-2-1-3-14(15)18-13/h1-10H/b10-9-,18-13+.
What are the key properties of (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one?
(3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one has a molecular weight of 283.71 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(4-chlorophenyl)-1,6-benzoxazocin-2-one is sourced from PubChem (CID 102431034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).