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

C28H30ClNO6 — CID 56932497

IUPAC[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate
SMILESCOc1cc(CCNC(=O)Cc2ccc(OC(C)=O)c(OC)c2CCl)ccc1OCc1ccccc1
InChIInChI=1S/C28H30ClNO6/c1-19(31)36-25-12-10-22(23(17-29)28(25)34-3)16-27(32)30-14-13-20-9-11-24(26(15-20)33-2)35-18-21-7-5-4-6-8-21/h4-12,15H,13-14,16-18H2,1-3H3,(H,30,32)
InChIKeyFFRNEBZBDMFUDD-UHFFFAOYSA-N
MW512.00 g/mol
LogP4.85
Rot. Bonds12

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

[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate (PubChem CID 56932497) has the molecular formula C28H30ClNO6 and a molecular weight of 512.00 g/mol. Its IUPAC name is [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate.

Molecular Properties

Compound Name[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate
PubChem CID56932497
Molecular FormulaC28H30ClNO6
Molecular Weight512.00 g/mol
Exact Mass511.18
IUPAC Name[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate
SMILESCOc1cc(CCNC(=O)Cc2ccc(OC(C)=O)c(OC)c2CCl)ccc1OCc1ccccc1
InChIInChI=1S/C28H30ClNO6/c1-19(31)36-25-12-10-22(23(17-29)28(25)34-3)16-27(32)30-14-13-20-9-11-24(26(15-20)33-2)35-18-21-7-5-4-6-8-21/h4-12,15H,13-14,16-18H2,1-3H3,(H,30,32)
InChIKeyFFRNEBZBDMFUDD-UHFFFAOYSA-N
XLogP4.85
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.00
LogP ≤ 54.85
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] propanoate
CID 56932498
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-[3-(3-methoxy-4-phenylmethoxyphenyl)propyl]acetamide
CID 46884554
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855
[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate
CID 58033331
2-(2,4-dimethoxy-3-methylphenyl)-N-(2-phenylethyl)acetamide
CID 110769821
1-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 10506672
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate?
The IUPAC name of [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate (CID 56932497) is [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate.
What is the SMILES notation for [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate?
The canonical SMILES for [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate is COc1cc(CCNC(=O)Cc2ccc(OC(C)=O)c(OC)c2CCl)ccc1OCc1ccccc1.
What is the InChIKey of [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate?
The InChIKey is FFRNEBZBDMFUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO6/c1-19(31)36-25-12-10-22(23(17-29)28(25)34-3)16-27(32)30-14-13-20-9-11-24(26(15-20)33-2)35-18-21-7-5-4-6-8-21/h4-12,15H,13-14,16-18H2,1-3H3,(H,30,32).
What are the key properties of [3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate?
[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate has a molecular weight of 512.00 g/mol, XLogP of 4.85, 12 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] acetate is sourced from PubChem (CID 56932497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).