[2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate

C27H30ClNO4 — CID 67847911

IUPAC[2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccccc1Cc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H30ClNO4/c1-3-32-27(31)33-26-10-5-4-7-23(26)16-21-13-11-20(12-14-21)15-19(2)29-18-25(30)22-8-6-9-24(28)17-22/h4-14,17,19,25,29-30H,3,15-16,18H2,1-2H3
InChIKeyKXRZVVRDRJWZTD-UHFFFAOYSA-N
MW467.99 g/mol
LogP5.72
Rot. Bonds10

About [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate

[2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate (PubChem CID 67847911) has the molecular formula C27H30ClNO4 and a molecular weight of 467.99 g/mol. Its IUPAC name is [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate
PubChem CID67847911
Molecular FormulaC27H30ClNO4
Molecular Weight467.99 g/mol
Exact Mass467.19
IUPAC Name[2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccccc1Cc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H30ClNO4/c1-3-32-27(31)33-26-10-5-4-7-23(26)16-21-13-11-20(12-14-21)15-19(2)29-18-25(30)22-8-6-9-24(28)17-22/h4-14,17,19,25,29-30H,3,15-16,18H2,1-2H3
InChIKeyKXRZVVRDRJWZTD-UHFFFAOYSA-N
XLogP5.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.99
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-2-[1-[4-[(4-chlorophenyl)methyl]phenyl]propan-2-ylamino]ethanol
CID 14368686
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[2-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]ethyl]phenyl]propan-2-yl]amino]ethanol
CID 44522818
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]pentanoate
CID 139655941
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
(E)-3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]prop-2-enamide
CID 88735044
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70500681
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate
CID 14368687
(1R)-1-(3-chlorophenyl)-2-[[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol
CID 44522746

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate?
The IUPAC name of [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate (CID 67847911) is [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate.
What is the SMILES notation for [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate?
The canonical SMILES for [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccccc1Cc1ccc(CC(C)NCC(O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate?
The InChIKey is KXRZVVRDRJWZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4/c1-3-32-27(31)33-26-10-5-4-7-23(26)16-21-13-11-20(12-14-21)15-19(2)29-18-25(30)22-8-6-9-24(28)17-22/h4-14,17,19,25,29-30H,3,15-16,18H2,1-2H3.
What are the key properties of [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate?
[2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate has a molecular weight of 467.99 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]methyl]phenyl] ethyl carbonate is sourced from PubChem (CID 67847911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).