[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

C20H23ClN2O7 — CID 16514327

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1OCC
InChIInChI=1S/C20H23ClN2O7/c1-3-7-29-18-15(21)9-13(10-16(18)27-4-2)19(25)30-12-17(24)23-20(26)22-11-14-6-5-8-28-14/h5-6,8-10H,3-4,7,11-12H2,1-2H3,(H2,22,23,24,26)
InChIKeyFQHLBIVDQNWNDR-UHFFFAOYSA-N
MW438.86 g/mol
LogP3.30
Rot. Bonds10

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 16514327) has the molecular formula C20H23ClN2O7 and a molecular weight of 438.86 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID16514327
Molecular FormulaC20H23ClN2O7
Molecular Weight438.86 g/mol
Exact Mass438.12
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1OCC
InChIInChI=1S/C20H23ClN2O7/c1-3-7-29-18-15(21)9-13(10-16(18)27-4-2)19(25)30-12-17(24)23-20(26)22-11-14-6-5-8-28-14/h5-6,8-10H,3-4,7,11-12H2,1-2H3,(H2,22,23,24,26)
InChIKeyFQHLBIVDQNWNDR-UHFFFAOYSA-N
XLogP3.30
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486611
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556770
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863456
[2-(methylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684481
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 7500692
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488908
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684085
butyl 4-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethoxy]benzoate
CID 7984445
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526023
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631789
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253748

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (CID 16514327) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCC(=O)NC(=O)NCc2ccco2)cc1OCC.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is FQHLBIVDQNWNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O7/c1-3-7-29-18-15(21)9-13(10-16(18)27-4-2)19(25)30-12-17(24)23-20(26)22-11-14-6-5-8-28-14/h5-6,8-10H,3-4,7,11-12H2,1-2H3,(H2,22,23,24,26).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 438.86 g/mol, XLogP of 3.30, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 16514327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).