(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide

C30H29N3O5 — CID 143664877

IUPAC(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1/C=C1\Oc2ccccc2N(C)C1=O
InChIInChI=1S/C30H29N3O5/c1-32-25-5-3-4-6-27(25)38-28(30(32)35)20-22-19-21(7-13-26(22)36-2)8-14-29(34)31-23-9-11-24(12-10-23)33-15-17-37-18-16-33/h3-14,19-20H,15-18H2,1-2H3,(H,31,34)/b14-8+,28-20-
InChIKeyPIVCCERQWLRMIA-SUAWGKFFSA-N
MW511.58 g/mol
LogP4.58
Rot. Bonds6

About (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide

(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide (PubChem CID 143664877) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
PubChem CID143664877
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1/C=C1\Oc2ccccc2N(C)C1=O
InChIInChI=1S/C30H29N3O5/c1-32-25-5-3-4-6-27(25)38-28(30(32)35)20-22-19-21(7-13-26(22)36-2)8-14-29(34)31-23-9-11-24(12-10-23)33-15-17-37-18-16-33/h3-14,19-20H,15-18H2,1-2H3,(H,31,34)/b14-8+,28-20-
InChIKeyPIVCCERQWLRMIA-SUAWGKFFSA-N
XLogP4.58
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 1107601
3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 5188502
3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 1232475
(E)-2-(dimethylamino)-N-ethyl-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]prop-2-enamide
CID 25027292
(E)-3-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857760
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 1189198
N-(4-morpholin-4-ylphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4095390
3-(4-ethoxy-3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 78791975
3-(4-chlorophenyl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 878244
(E)-3-(5-methoxy-1-benzofuran-2-yl)-N-(4-morpholin-4-ylphenyl)prop-2-enamide
CID 51370925
N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 3361660
(E)-N-(4-bromophenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2704846

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide (CID 143664877) is (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)cc2)cc1/C=C1\Oc2ccccc2N(C)C1=O.
What is the InChIKey of (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide?
The InChIKey is PIVCCERQWLRMIA-SUAWGKFFSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-32-25-5-3-4-6-27(25)38-28(30(32)35)20-22-19-21(7-13-26(22)36-2)8-14-29(34)31-23-9-11-24(12-10-23)33-15-17-37-18-16-33/h3-14,19-20H,15-18H2,1-2H3,(H,31,34)/b14-8+,28-20-.
What are the key properties of (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide?
(E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide has a molecular weight of 511.58 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(4-morpholin-4-ylphenyl)prop-2-enamide is sourced from PubChem (CID 143664877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).