[(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate

C25H24N2O4 — CID 19289978

IUPAC[(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate
SMILESCOc1ccc(/C=C\C(=O)O/N=C(\N)c2ccccc2)cc1COc1cccc(C)c1
InChIInChI=1S/C25H24N2O4/c1-18-7-6-10-22(15-18)30-17-21-16-19(11-13-23(21)29-2)12-14-24(28)31-27-25(26)20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H2,26,27)/b14-12-
InChIKeyPICFULSTWTVZQO-OWBHPGMISA-N
MW416.48 g/mol
LogP4.46
Rot. Bonds8

About [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate

[(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate (PubChem CID 19289978) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate
PubChem CID19289978
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate
SMILESCOc1ccc(/C=C\C(=O)O/N=C(\N)c2ccccc2)cc1COc1cccc(C)c1
InChIInChI=1S/C25H24N2O4/c1-18-7-6-10-22(15-18)30-17-21-16-19(11-13-23(21)29-2)12-14-24(28)31-27-25(26)20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H2,26,27)/b14-12-
InChIKeyPICFULSTWTVZQO-OWBHPGMISA-N
XLogP4.46
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (Z)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enoate
CID 19298271
[(Z)-[amino(phenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19289952
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570994
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19550943
(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570963
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19288822
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573
[(E)-[amino(pyridin-4-yl)methylidene]amino] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6152988
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(E)-3-[3-[(3-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-enoic acid
CID 6033776

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate (CID 19289978) is [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate is COc1ccc(/C=C\C(=O)O/N=C(\N)c2ccccc2)cc1COc1cccc(C)c1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate?
The InChIKey is PICFULSTWTVZQO-OWBHPGMISA-N. The full InChI is InChI=1S/C25H24N2O4/c1-18-7-6-10-22(15-18)30-17-21-16-19(11-13-23(21)29-2)12-14-24(28)31-27-25(26)20-8-4-3-5-9-20/h3-16H,17H2,1-2H3,(H2,26,27)/b14-12-.
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate?
[(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate has a molecular weight of 416.48 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] (Z)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 19289978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).