ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate

C27H30Cl2N2O6 — CID 161117494

IUPACethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H30Cl2N2O6/c1-4-36-26(33)17-20(19-8-9-21(28)22(29)16-19)7-5-18-6-10-23(24(15-18)35-3)37-14-13-31-25(32)11-12-30(2)27(31)34/h6,8-12,15-16,20H,4-5,7,13-14,17H2,1-3H3
InChIKeyUKMWRDWOXTZNSM-UHFFFAOYSA-N
MW549.45 g/mol
LogP4.61
Rot. Bonds12

About ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate

ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate (PubChem CID 161117494) has the molecular formula C27H30Cl2N2O6 and a molecular weight of 549.45 g/mol. Its IUPAC name is ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
PubChem CID161117494
Molecular FormulaC27H30Cl2N2O6
Molecular Weight549.45 g/mol
Exact Mass548.15
IUPAC Nameethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate
SMILESCCOC(=O)CC(CCc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H30Cl2N2O6/c1-4-36-26(33)17-20(19-8-9-21(28)22(29)16-19)7-5-18-6-10-23(24(15-18)35-3)37-14-13-31-25(32)11-12-30(2)27(31)34/h6,8-12,15-16,20H,4-5,7,13-14,17H2,1-3H3
InChIKeyUKMWRDWOXTZNSM-UHFFFAOYSA-N
XLogP4.61
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate?
The IUPAC name of ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate (CID 161117494) is ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate.
What is the SMILES notation for ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate?
The canonical SMILES for ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate is CCOC(=O)CC(CCc1ccc(OCCn2c(=O)ccn(C)c2=O)c(OC)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate?
The InChIKey is UKMWRDWOXTZNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O6/c1-4-36-26(33)17-20(19-8-9-21(28)22(29)16-19)7-5-18-6-10-23(24(15-18)35-3)37-14-13-31-25(32)11-12-30(2)27(31)34/h6,8-12,15-16,20H,4-5,7,13-14,17H2,1-3H3.
What are the key properties of ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate?
ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate has a molecular weight of 549.45 g/mol, XLogP of 4.61, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dichlorophenyl)-5-[3-methoxy-4-[2-(3-methyl-2,6-dioxopyrimidin-1-yl)ethoxy]phenyl]pentanoate is sourced from PubChem (CID 161117494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).