(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate

C42H39N3O8 — CID 173416681

IUPAC(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc(OCc2ccc(/C=C/CNC(=O)OCc3ccc(OC)cc3)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C42H39N3O8/c1-49-35-19-14-31(15-20-35)27-52-41(47)44-24-6-7-29-10-12-30(13-11-29)26-51-38-23-18-34(25-37(38)39(46)33-8-4-3-5-9-33)40(43)45-42(48)53-28-32-16-21-36(50-2)22-17-32/h3-23,25H,24,26-28H2,1-2H3,(H,44,47)(H2,43,45,48)/b7-6+
InChIKeySYBRLAFMXHYIPF-VOTSOKGWSA-N
MW713.79 g/mol
LogP7.71
Rot. Bonds15

About (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate

(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate (PubChem CID 173416681) has the molecular formula C42H39N3O8 and a molecular weight of 713.79 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate
PubChem CID173416681
Molecular FormulaC42H39N3O8
Molecular Weight713.79 g/mol
Exact Mass713.27
IUPAC Name(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc(OCc2ccc(/C=C/CNC(=O)OCc3ccc(OC)cc3)cc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C42H39N3O8/c1-49-35-19-14-31(15-20-35)27-52-41(47)44-24-6-7-29-10-12-30(13-11-29)26-51-38-23-18-34(25-37(38)39(46)33-8-4-3-5-9-33)40(43)45-42(48)53-28-32-16-21-36(50-2)22-17-32/h3-23,25H,24,26-28H2,1-2H3,(H,44,47)(H2,43,45,48)/b7-6+
InChIKeySYBRLAFMXHYIPF-VOTSOKGWSA-N
XLogP7.71
TPSA145.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.79
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-(bromomethyl)phenyl]methoxy]benzenecarboximidoyl]carbamate
CID 152771225
2-[6-(N-phenylmethoxycarbonylcarbamimidoyl)naphthalen-2-yl]oxyacetic acid
CID 139662112
4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472191
benzyl N-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enyl]carbamate
CID 169472836
ethyl 5-[6-[N-[(4-methoxyphenyl)methoxycarbonyl]carbamimidoyl]naphthalen-2-yl]oxypentanoate
CID 177447519
4-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472199
5-methoxy-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472200
(E)-3-[2-methoxy-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]phenyl]prop-2-enoic acid
CID 169472537
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate (CID 173416681) is (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OCc1ccc(OC)cc1)c1ccc(OCc2ccc(/C=C/CNC(=O)OCc3ccc(OC)cc3)cc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate?
The InChIKey is SYBRLAFMXHYIPF-VOTSOKGWSA-N. The full InChI is InChI=1S/C42H39N3O8/c1-49-35-19-14-31(15-20-35)27-52-41(47)44-24-6-7-29-10-12-30(13-11-29)26-51-38-23-18-34(25-37(38)39(46)33-8-4-3-5-9-33)40(43)45-42(48)53-28-32-16-21-36(50-2)22-17-32/h3-23,25H,24,26-28H2,1-2H3,(H,44,47)(H2,43,45,48)/b7-6+.
What are the key properties of (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate?
(4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate has a molecular weight of 713.79 g/mol, XLogP of 7.71, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[3-benzoyl-4-[[4-[(E)-3-[(4-methoxyphenyl)methoxycarbonylamino]prop-1-enyl]phenyl]methoxy]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173416681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).