methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C29H29ClN2O6 — CID 57092395

IUPACmethyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESC=C(NOCc1ccccc1C(=COC)C(=O)OC)C(=NOCC)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H29ClN2O6/c1-5-36-32-28(21-10-14-24(15-11-21)38-25-16-12-23(30)13-17-25)20(2)31-37-18-22-8-6-7-9-26(22)27(19-34-3)29(33)35-4/h6-17,19,31H,2,5,18H2,1,3-4H3
InChIKeyBQKILKOIQRZZCD-UHFFFAOYSA-N
MW537.01 g/mol
LogP6.27
Rot. Bonds13

About methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 57092395) has the molecular formula C29H29ClN2O6 and a molecular weight of 537.01 g/mol. Its IUPAC name is methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID57092395
Molecular FormulaC29H29ClN2O6
Molecular Weight537.01 g/mol
Exact Mass536.17
IUPAC Namemethyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESC=C(NOCc1ccccc1C(=COC)C(=O)OC)C(=NOCC)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H29ClN2O6/c1-5-36-32-28(21-10-14-24(15-11-21)38-25-16-12-23(30)13-17-25)20(2)31-37-18-22-8-6-7-9-26(22)27(19-34-3)29(33)35-4/h6-17,19,31H,2,5,18H2,1,3-4H3
InChIKeyBQKILKOIQRZZCD-UHFFFAOYSA-N
XLogP6.27
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[[[3-[4-(3,4-dichlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57273912
methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57159258
methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 91027398
3-[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxy-2-(methoxyamino)-N-methyl-N-phenylprop-2-enamide
CID 57173841
methyl 2-[2-[[[1-[4-[2-(2,4-dichlorophenyl)ethyl]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 54061780
methyl 2-[2-[(3,5-dichloro-4-ethoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 90835082
methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 72611070
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
methyl (E)-2-[2-[[[(2E)-2-methoxyimino-2-phenylacetyl]amino]oxymethyl]phenyl]but-2-enoate
CID 10872642
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
2-methoxyimino-2-[2-[[[3-methoxyimino-3-[4-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-en-2-yl]amino]oxymethyl]phenyl]-N-methylacetamide
CID 57300176
methyl 3-methoxy-2-[2-[1-(phenylmethoxyamino)prop-1-enoxymethyl]phenyl]prop-2-enoate
CID 57099928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 57092395) is methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is C=C(NOCc1ccccc1C(=COC)C(=O)OC)C(=NOCC)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is BQKILKOIQRZZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O6/c1-5-36-32-28(21-10-14-24(15-11-21)38-25-16-12-23(30)13-17-25)20(2)31-37-18-22-8-6-7-9-26(22)27(19-34-3)29(33)35-4/h6-17,19,31H,2,5,18H2,1,3-4H3.
What are the key properties of methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 537.01 g/mol, XLogP of 6.27, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 57092395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).