(1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one

C18H16ClNO3 — CID 70261263

IUPAC(1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one
SMILESCOc1ccc2c(c1)N(Cc1ccc(Cl)cc1)/C(=C/C(C)=O)O2
InChIInChI=1S/C18H16ClNO3/c1-12(21)9-18-20(11-13-3-5-14(19)6-4-13)16-10-15(22-2)7-8-17(16)23-18/h3-10H,11H2,1-2H3/b18-9-
InChIKeyMVZVOHXQDDWYSH-NVMNQCDNSA-N
MW329.78 g/mol
LogP4.18
Rot. Bonds4

About (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one

(1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one (PubChem CID 70261263) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one
PubChem CID70261263
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name(1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one
SMILESCOc1ccc2c(c1)N(Cc1ccc(Cl)cc1)/C(=C/C(C)=O)O2
InChIInChI=1S/C18H16ClNO3/c1-12(21)9-18-20(11-13-3-5-14(19)6-4-13)16-10-15(22-2)7-8-17(16)23-18/h3-10H,11H2,1-2H3/b18-9-
InChIKeyMVZVOHXQDDWYSH-NVMNQCDNSA-N
XLogP4.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one?
The IUPAC name of (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one (CID 70261263) is (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one?
The canonical SMILES for (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one is COc1ccc2c(c1)N(Cc1ccc(Cl)cc1)/C(=C/C(C)=O)O2.
What is the InChIKey of (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one?
The InChIKey is MVZVOHXQDDWYSH-NVMNQCDNSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-12(21)9-18-20(11-13-3-5-14(19)6-4-13)16-10-15(22-2)7-8-17(16)23-18/h3-10H,11H2,1-2H3/b18-9-.
What are the key properties of (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one?
(1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one has a molecular weight of 329.78 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[3-[(4-chlorophenyl)methyl]-5-methoxy-1,3-benzoxazol-2-ylidene]propan-2-one is sourced from PubChem (CID 70261263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).