4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid

C24H25Cl2NO6 — CID 135312082

IUPAC4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid
SMILESCC(OC(=O)CCC(=O)O)OC(=O)N(C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C24H25Cl2NO6/c1-14(32-23(30)12-11-22(28)29)33-24(31)27(2)21-10-8-16(17-5-3-4-6-18(17)21)15-7-9-19(25)20(26)13-15/h3-7,9,13-14,16,21H,8,10-12H2,1-2H3,(H,28,29)/t14?,16-,21-/m0/s1
InChIKeyYPNSAYZDJLSRLM-SVPPLLGISA-N
MW494.37 g/mol
LogP5.78
Rot. Bonds7

About 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid

4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid (PubChem CID 135312082) has the molecular formula C24H25Cl2NO6 and a molecular weight of 494.37 g/mol. Its IUPAC name is 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid
PubChem CID135312082
Molecular FormulaC24H25Cl2NO6
Molecular Weight494.37 g/mol
Exact Mass493.11
IUPAC Name4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid
SMILESCC(OC(=O)CCC(=O)O)OC(=O)N(C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIInChI=1S/C24H25Cl2NO6/c1-14(32-23(30)12-11-22(28)29)33-24(31)27(2)21-10-8-16(17-5-3-4-6-18(17)21)15-7-9-19(25)20(26)13-15/h3-7,9,13-14,16,21H,8,10-12H2,1-2H3,(H,28,29)/t14?,16-,21-/m0/s1
InChIKeyYPNSAYZDJLSRLM-SVPPLLGISA-N
XLogP5.78
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid (CID 135312082) is 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid is CC(OC(=O)CCC(=O)O)OC(=O)N(C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.
What is the InChIKey of 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid?
The InChIKey is YPNSAYZDJLSRLM-SVPPLLGISA-N. The full InChI is InChI=1S/C24H25Cl2NO6/c1-14(32-23(30)12-11-22(28)29)33-24(31)27(2)21-10-8-16(17-5-3-4-6-18(17)21)15-7-9-19(25)20(26)13-15/h3-7,9,13-14,16,21H,8,10-12H2,1-2H3,(H,28,29)/t14?,16-,21-/m0/s1.
What are the key properties of 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid?
4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid has a molecular weight of 494.37 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylcarbamoyl]oxyethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 135312082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).