ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen

C31H37NO7 — CID 164863001

IUPACethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen
SMILESC=C.CCOC(=O)OC(=O)CCC(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.[H][H]
InChIInChI=1S/C29H31NO7.C2H4.H2/c1-2-34-29(33)37-28(32)16-15-27(31)30-18-17-22-13-14-25(35-20-23-9-5-3-6-10-23)26(19-22)36-21-24-11-7-4-8-12-24;1-2;/h3-14,19H,2,15-18,20-21H2,1H3,(H,30,31);1-2H2;1H
InChIKeyUJVVEZAJEGBODG-UHFFFAOYSA-N
MW535.64 g/mol
LogP6.03
Rot. Bonds13

About ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen

ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen (PubChem CID 164863001) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen.

Molecular Properties

Compound Nameethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen
PubChem CID164863001
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Nameethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen
SMILESC=C.CCOC(=O)OC(=O)CCC(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.[H][H]
InChIInChI=1S/C29H31NO7.C2H4.H2/c1-2-34-29(33)37-28(32)16-15-27(31)30-18-17-22-13-14-25(35-20-23-9-5-3-6-10-23)26(19-22)36-21-24-11-7-4-8-12-24;1-2;/h3-14,19H,2,15-18,20-21H2,1H3,(H,30,31);1-2H2;1H
InChIKeyUJVVEZAJEGBODG-UHFFFAOYSA-N
XLogP6.03
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151980
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
4-(5-methoxy-2-methyl-4-phenylmethoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-4-methylpentanamide
CID 137465652
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 9151456
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119948782
4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20991295
ethyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamate
CID 60637680
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151773
3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9149869
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 11122675

Frequently Asked Questions

What is the IUPAC name of ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen?
The IUPAC name of ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen (CID 164863001) is ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen.
What is the SMILES notation for ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen?
The canonical SMILES for ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen is C=C.CCOC(=O)OC(=O)CCC(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.[H][H].
What is the InChIKey of ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen?
The InChIKey is UJVVEZAJEGBODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO7.C2H4.H2/c1-2-34-29(33)37-28(32)16-15-27(31)30-18-17-22-13-14-25(35-20-23-9-5-3-6-10-23)26(19-22)36-21-24-11-7-4-8-12-24;1-2;/h3-14,19H,2,15-18,20-21H2,1H3,(H,30,31);1-2H2;1H.
What are the key properties of ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen?
ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen has a molecular weight of 535.64 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethoxycarbonyl 4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoate;molecular hydrogen is sourced from PubChem (CID 164863001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).