2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride

C31H29ClN2O5 — CID 87176963

IUPAC2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride
SMILESCl.[H]/N=C(\C)C1CC1Nc1ccc2oc(C3=COC(Cc4ccccc4)O3)c(OCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C31H28N2O5.ClH/c1-19(32)23-16-25(23)33-22-12-13-26-24(15-22)29(34)31(36-17-21-10-6-3-7-11-21)30(38-26)27-18-35-28(37-27)14-20-8-4-2-5-9-20;/h2-13,15,18,23,25,28,32-33H,14,16-17H2,1H3;1H/b32-19+;
InChIKeyUXSRKQMJCOXNQV-SOBPZFRWSA-N
MW545.04 g/mol
LogP6.55
Rot. Bonds9

About 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride

2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride (PubChem CID 87176963) has the molecular formula C31H29ClN2O5 and a molecular weight of 545.04 g/mol. Its IUPAC name is 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride.

Molecular Properties

Compound Name2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride
PubChem CID87176963
Molecular FormulaC31H29ClN2O5
Molecular Weight545.04 g/mol
Exact Mass544.18
IUPAC Name2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride
SMILESCl.[H]/N=C(\C)C1CC1Nc1ccc2oc(C3=COC(Cc4ccccc4)O3)c(OCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C31H28N2O5.ClH/c1-19(32)23-16-25(23)33-22-12-13-26-24(15-22)29(34)31(36-17-21-10-6-3-7-11-21)30(38-26)27-18-35-28(37-27)14-20-8-4-2-5-9-20;/h2-13,15,18,23,25,28,32-33H,14,16-17H2,1H3;1H/b32-19+;
InChIKeyUXSRKQMJCOXNQV-SOBPZFRWSA-N
XLogP6.55
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride?
The IUPAC name of 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride (CID 87176963) is 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride.
What is the SMILES notation for 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride?
The canonical SMILES for 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride is Cl.[H]/N=C(\C)C1CC1Nc1ccc2oc(C3=COC(Cc4ccccc4)O3)c(OCc3ccccc3)c(=O)c2c1.
What is the InChIKey of 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride?
The InChIKey is UXSRKQMJCOXNQV-SOBPZFRWSA-N. The full InChI is InChI=1S/C31H28N2O5.ClH/c1-19(32)23-16-25(23)33-22-12-13-26-24(15-22)29(34)31(36-17-21-10-6-3-7-11-21)30(38-26)27-18-35-28(37-27)14-20-8-4-2-5-9-20;/h2-13,15,18,23,25,28,32-33H,14,16-17H2,1H3;1H/b32-19+;.
What are the key properties of 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride?
2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride has a molecular weight of 545.04 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3-dioxol-4-yl)-6-[(2-ethanimidoylcyclopropyl)amino]-3-phenylmethoxychromen-4-one;hydrochloride is sourced from PubChem (CID 87176963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).