methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C23H22ClNO4 — CID 24970914

IUPACmethyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(Cl)ccc2C1
InChIInChI=1S/C23H22ClNO4/c1-15(18-10-16-8-9-20(24)12-19(16)11-18)25-29-13-17-6-4-5-7-21(17)22(14-27-2)23(26)28-3/h4-9,11-12,14H,10,13H2,1-3H3/b22-14+,25-15+
InChIKeyQNPPHHACZCDJII-LPHPLFSASA-N
MW411.89 g/mol
LogP5.03
Rot. Bonds7

About methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 24970914) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID24970914
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Namemethyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(Cl)ccc2C1
InChIInChI=1S/C23H22ClNO4/c1-15(18-10-16-8-9-20(24)12-19(16)11-18)25-29-13-17-6-4-5-7-21(17)22(14-27-2)23(26)28-3/h4-9,11-12,14H,10,13H2,1-3H3/b22-14+,25-15+
InChIKeyQNPPHHACZCDJII-LPHPLFSASA-N
XLogP5.03
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 24970914) is methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2cc(Cl)ccc2C1.
What is the InChIKey of methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is QNPPHHACZCDJII-LPHPLFSASA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-15(18-10-16-8-9-20(24)12-19(16)11-18)25-29-13-17-6-4-5-7-21(17)22(14-27-2)23(26)28-3/h4-9,11-12,14H,10,13H2,1-3H3/b22-14+,25-15+.
What are the key properties of methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 411.89 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[2-[[(E)-1-(5-chloro-1H-inden-2-yl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 24970914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).