methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate

C36H36N2O5 — CID 59831466

IUPACmethyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate
SMILESCN/C(=C\c1cc(-c2ccc(OCc3ccccc3)c(/C=C(\NC)C(=O)OC)c2)ccc1OCc1ccccc1)C(C)=O
InChIInChI=1S/C36H36N2O5/c1-25(39)32(37-2)21-30-19-28(15-17-34(30)42-23-26-11-7-5-8-12-26)29-16-18-35(43-24-27-13-9-6-10-14-27)31(20-29)22-33(38-3)36(40)41-4/h5-22,37-38H,23-24H2,1-4H3/b32-21-,33-22-
InChIKeyGNWMYVKXQRJOSP-PVZQIEDDSA-N
MW576.69 g/mol
LogP6.39
Rot. Bonds13

About methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate

methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate (PubChem CID 59831466) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate
PubChem CID59831466
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Namemethyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate
SMILESCN/C(=C\c1cc(-c2ccc(OCc3ccccc3)c(/C=C(\NC)C(=O)OC)c2)ccc1OCc1ccccc1)C(C)=O
InChIInChI=1S/C36H36N2O5/c1-25(39)32(37-2)21-30-19-28(15-17-34(30)42-23-26-11-7-5-8-12-26)29-16-18-35(43-24-27-13-9-6-10-14-27)31(20-29)22-33(38-3)36(40)41-4/h5-22,37-38H,23-24H2,1-4H3/b32-21-,33-22-
InChIKeyGNWMYVKXQRJOSP-PVZQIEDDSA-N
XLogP6.39
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-formyl-4-phenylmethoxyphenyl)benzoate
CID 178183614
5-(3,5-dimethylphenyl)-2-phenylmethoxybenzaldehyde
CID 172650078
3-[2-[(4-tert-butylphenyl)methoxy]-5-phenylphenyl]prop-2-enoic acid
CID 67444896
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
2-acetamido-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768113
4-[[2-(3-methoxy-2-methoxycarbonyl-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 126051813
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990
3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid
CID 67441120
2-fluoro-4-(3-fluoro-4-phenylmethoxyphenyl)benzoic acid
CID 72704684
5-(3-fluoro-4-phenylmethoxyphenyl)-2-hydroxy-3-methoxybenzaldehyde
CID 59599822

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate (CID 59831466) is methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate is CN/C(=C\c1cc(-c2ccc(OCc3ccccc3)c(/C=C(\NC)C(=O)OC)c2)ccc1OCc1ccccc1)C(C)=O.
What is the InChIKey of methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate?
The InChIKey is GNWMYVKXQRJOSP-PVZQIEDDSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-25(39)32(37-2)21-30-19-28(15-17-34(30)42-23-26-11-7-5-8-12-26)29-16-18-35(43-24-27-13-9-6-10-14-27)31(20-29)22-33(38-3)36(40)41-4/h5-22,37-38H,23-24H2,1-4H3/b32-21-,33-22-.
What are the key properties of methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate?
methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate has a molecular weight of 576.69 g/mol, XLogP of 6.39, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(methylamino)-3-[5-[3-[(Z)-2-(methylamino)-3-oxobut-1-enyl]-4-phenylmethoxyphenyl]-2-phenylmethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 59831466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).