methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate

C40H37BrN2O7 — CID 134834095

IUPACmethyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate
SMILESCOC(=O)/C(Cc1ccc(OCc2ccccc2)c(Oc2ccc(CC(CO)=NOCc3ccccc3)cc2Br)c1)=N/OCc1ccccc1
InChIInChI=1S/C40H37BrN2O7/c1-46-40(45)36(43-49-28-31-15-9-4-10-16-31)23-33-18-20-38(47-26-29-11-5-2-6-12-29)39(24-33)50-37-19-17-32(22-35(37)41)21-34(25-44)42-48-27-30-13-7-3-8-14-30/h2-20,22,24,44H,21,23,25-28H2,1H3/b42-34?,43-36+
InChIKeyGJKRRCUSKPOCKU-FAXTUCOJSA-N
MW737.65 g/mol
LogP8.22
Rot. Bonds17

About methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate

methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate (PubChem CID 134834095) has the molecular formula C40H37BrN2O7 and a molecular weight of 737.65 g/mol. Its IUPAC name is methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate.

Molecular Properties

Compound Namemethyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate
PubChem CID134834095
Molecular FormulaC40H37BrN2O7
Molecular Weight737.65 g/mol
Exact Mass736.18
IUPAC Namemethyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate
SMILESCOC(=O)/C(Cc1ccc(OCc2ccccc2)c(Oc2ccc(CC(CO)=NOCc3ccccc3)cc2Br)c1)=N/OCc1ccccc1
InChIInChI=1S/C40H37BrN2O7/c1-46-40(45)36(43-49-28-31-15-9-4-10-16-31)23-33-18-20-38(47-26-29-11-5-2-6-12-29)39(24-33)50-37-19-17-32(22-35(37)41)21-34(25-44)42-48-27-30-13-7-3-8-14-30/h2-20,22,24,44H,21,23,25-28H2,1H3/b42-34?,43-36+
InChIKeyGJKRRCUSKPOCKU-FAXTUCOJSA-N
XLogP8.22
TPSA108.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.65
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
(2E)-3-(3-bromo-4-methoxyphenyl)-N-[(2S)-2-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-2-hydroxyethyl]-2-phenylmethoxyiminopropanamide
CID 71665190
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991
(2Z)-3-[3-bromo-5-[2-bromo-4-[(2E)-3-ethoxy-3-oxo-2-phenylmethoxyiminopropyl]-5-nitrophenoxy]-4-methoxyphenyl]-2-phenylmethoxyiminopropanoic acid
CID 134917077
methyl 3-(4-bromo-3-methylphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90824064
N-(2-bromophenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 1288452
methyl (2E)-3-(3,5-dibromo-4-methoxy-2-phenylmethoxyphenyl)-2-hydroxyiminopropanoate
CID 11612814
methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
CID 71300222
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
1-(azetidin-1-yl)-2-(3-bromo-4-phenylmethoxyphenyl)ethanone
CID 155798182
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate?
The IUPAC name of methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate (CID 134834095) is methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate.
What is the SMILES notation for methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate?
The canonical SMILES for methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate is COC(=O)/C(Cc1ccc(OCc2ccccc2)c(Oc2ccc(CC(CO)=NOCc3ccccc3)cc2Br)c1)=N/OCc1ccccc1.
What is the InChIKey of methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate?
The InChIKey is GJKRRCUSKPOCKU-FAXTUCOJSA-N. The full InChI is InChI=1S/C40H37BrN2O7/c1-46-40(45)36(43-49-28-31-15-9-4-10-16-31)23-33-18-20-38(47-26-29-11-5-2-6-12-29)39(24-33)50-37-19-17-32(22-35(37)41)21-34(25-44)42-48-27-30-13-7-3-8-14-30/h2-20,22,24,44H,21,23,25-28H2,1H3/b42-34?,43-36+.
What are the key properties of methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate?
methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate has a molecular weight of 737.65 g/mol, XLogP of 8.22, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-[3-[2-bromo-4-(3-hydroxy-2-phenylmethoxyiminopropyl)phenoxy]-4-phenylmethoxyphenyl]-2-phenylmethoxyiminopropanoate is sourced from PubChem (CID 134834095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).