ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate

C31H35NO8 — CID 20748654

IUPACethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(O)cc2)CC1C(=O)N(Cc1ccc(OC)cc1OC)OCc1ccc(OC)cc1
InChIInChI=1S/C31H35NO8/c1-5-39-30(35)31(17-21-6-11-24(33)12-7-21)18-27(31)29(34)32(40-20-22-8-13-25(36-2)14-9-22)19-23-10-15-26(37-3)16-28(23)38-4/h6-16,27,33H,5,17-20H2,1-4H3
InChIKeyTUIMQMGCYDFJCJ-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.69
Rot. Bonds13

About ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate

ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate (PubChem CID 20748654) has the molecular formula C31H35NO8 and a molecular weight of 549.62 g/mol. Its IUPAC name is ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate
PubChem CID20748654
Molecular FormulaC31H35NO8
Molecular Weight549.62 g/mol
Exact Mass549.24
IUPAC Nameethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(O)cc2)CC1C(=O)N(Cc1ccc(OC)cc1OC)OCc1ccc(OC)cc1
InChIInChI=1S/C31H35NO8/c1-5-39-30(35)31(17-21-6-11-24(33)12-7-21)18-27(31)29(34)32(40-20-22-8-13-25(36-2)14-9-22)19-23-10-15-26(37-3)16-28(23)38-4/h6-16,27,33H,5,17-20H2,1-4H3
InChIKeyTUIMQMGCYDFJCJ-UHFFFAOYSA-N
XLogP4.69
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate (CID 20748654) is ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate is CCOC(=O)C1(Cc2ccc(O)cc2)CC1C(=O)N(Cc1ccc(OC)cc1OC)OCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate?
The InChIKey is TUIMQMGCYDFJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO8/c1-5-39-30(35)31(17-21-6-11-24(33)12-7-21)18-27(31)29(34)32(40-20-22-8-13-25(36-2)14-9-22)19-23-10-15-26(37-3)16-28(23)38-4/h6-16,27,33H,5,17-20H2,1-4H3.
What are the key properties of ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate?
ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate has a molecular weight of 549.62 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-dimethoxyphenyl)methyl-[(4-methoxyphenyl)methoxy]carbamoyl]-1-[(4-hydroxyphenyl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 20748654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).