benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C24H22BrNO4 — CID 118131310

IUPACbenzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Br)c1oc(=O)c2ccccc2c1C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H22BrNO4/c1-16(25)22-21(19-9-5-6-10-20(19)23(27)30-22)18-11-13-26(14-12-18)24(28)29-15-17-7-3-2-4-8-17/h2-11,16H,12-15H2,1H3
InChIKeyQXDWWYHRDHECRS-UHFFFAOYSA-N
MW468.35 g/mol
LogP5.67
Rot. Bonds4

About benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 118131310) has the molecular formula C24H22BrNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID118131310
Molecular FormulaC24H22BrNO4
Molecular Weight468.35 g/mol
Exact Mass467.07
IUPAC Namebenzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(Br)c1oc(=O)c2ccccc2c1C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C24H22BrNO4/c1-16(25)22-21(19-9-5-6-10-20(19)23(27)30-22)18-11-13-26(14-12-18)24(28)29-15-17-7-3-2-4-8-17/h2-11,16H,12-15H2,1H3
InChIKeyQXDWWYHRDHECRS-UHFFFAOYSA-N
XLogP5.67
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90182373
4-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-3-(1-bromoethyl)isochromen-1-one;hydrobromide
CID 118131425
benzyl 4-[[5-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]thiophen-2-yl]methyl]piperazine-1-carboxylate
CID 118131376
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481658
benzyl 4-(5-fluoro-2-phenyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10582641
5-(1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,7-tetrahydroazepine-1,2-dicarboxylic acid
CID 137481610
benzyl 4-(3-fluoro-5-methyl-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163734698
benzyl 3-[3-(1-hydroxyethyl)-1-oxoisochromen-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118131198
benzyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44633230
benzyl 4-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59555173
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
ethyl 4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 6622349

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 118131310) is benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(Br)c1oc(=O)c2ccccc2c1C1=CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is QXDWWYHRDHECRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrNO4/c1-16(25)22-21(19-9-5-6-10-20(19)23(27)30-22)18-11-13-26(14-12-18)24(28)29-15-17-7-3-2-4-8-17/h2-11,16H,12-15H2,1H3.
What are the key properties of benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 468.35 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(1-bromoethyl)-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 118131310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).