[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate

C29H32ClNO6 — CID 56932498

IUPAC[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(CC(=O)NCCc2ccc(OCc3ccccc3)c(OC)c2)c(CCl)c1OC
InChIInChI=1S/C29H32ClNO6/c1-4-28(33)37-25-13-11-22(23(18-30)29(25)35-3)17-27(32)31-15-14-20-10-12-24(26(16-20)34-2)36-19-21-8-6-5-7-9-21/h5-13,16H,4,14-15,17-19H2,1-3H3,(H,31,32)
InChIKeyDADGWGKJOCUFRL-UHFFFAOYSA-N
MW526.03 g/mol
LogP5.24
Rot. Bonds13

About [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate

[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate (PubChem CID 56932498) has the molecular formula C29H32ClNO6 and a molecular weight of 526.03 g/mol. Its IUPAC name is [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate
PubChem CID56932498
Molecular FormulaC29H32ClNO6
Molecular Weight526.03 g/mol
Exact Mass525.19
IUPAC Name[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(CC(=O)NCCc2ccc(OCc3ccccc3)c(OC)c2)c(CCl)c1OC
InChIInChI=1S/C29H32ClNO6/c1-4-28(33)37-25-13-11-22(23(18-30)29(25)35-3)17-27(32)31-15-14-20-10-12-24(26(16-20)34-2)36-19-21-8-6-5-7-9-21/h5-13,16H,4,14-15,17-19H2,1-3H3,(H,31,32)
InChIKeyDADGWGKJOCUFRL-UHFFFAOYSA-N
XLogP5.24
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.03
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate
CID 56932497
N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide
CID 175811719
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 11122675
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate
CID 58033331
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748
N-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate?
The IUPAC name of [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate (CID 56932498) is [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate.
What is the SMILES notation for [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate?
The canonical SMILES for [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate is CCC(=O)Oc1ccc(CC(=O)NCCc2ccc(OCc3ccccc3)c(OC)c2)c(CCl)c1OC.
What is the InChIKey of [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate?
The InChIKey is DADGWGKJOCUFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO6/c1-4-28(33)37-25-13-11-22(23(18-30)29(25)35-3)17-27(32)31-15-14-20-10-12-24(26(16-20)34-2)36-19-21-8-6-5-7-9-21/h5-13,16H,4,14-15,17-19H2,1-3H3,(H,31,32).
What are the key properties of [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate?
[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate has a molecular weight of 526.03 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate is sourced from PubChem (CID 56932498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).