(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol

C24H29ClN2O2 — CID 58329036

IUPAC(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol
SMILESC=C1CCc2ccc(OC[C@@H](O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2C1
InChIInChI=1S/C24H29ClN2O2/c1-18-2-3-19-4-9-24(15-20(19)14-18)29-17-23(28)16-26-10-12-27(13-11-26)22-7-5-21(25)6-8-22/h4-9,15,23,28H,1-3,10-14,16-17H2/t23-/m0/s1
InChIKeyHJUFNWMIOSNDPB-QHCPKHFHSA-N
MW412.96 g/mol
LogP3.95
Rot. Bonds6

About (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol

(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol (PubChem CID 58329036) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol
PubChem CID58329036
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC Name(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol
SMILESC=C1CCc2ccc(OC[C@@H](O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2C1
InChIInChI=1S/C24H29ClN2O2/c1-18-2-3-19-4-9-24(15-20(19)14-18)29-17-23(28)16-26-10-12-27(13-11-26)22-7-5-21(25)6-8-22/h4-9,15,23,28H,1-3,10-14,16-17H2/t23-/m0/s1
InChIKeyHJUFNWMIOSNDPB-QHCPKHFHSA-N
XLogP3.95
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol (CID 58329036) is (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol is C=C1CCc2ccc(OC[C@@H](O)CN3CCN(c4ccc(Cl)cc4)CC3)cc2C1.
What is the InChIKey of (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol?
The InChIKey is HJUFNWMIOSNDPB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-18-2-3-19-4-9-24(15-20(19)14-18)29-17-23(28)16-26-10-12-27(13-11-26)22-7-5-21(25)6-8-22/h4-9,15,23,28H,1-3,10-14,16-17H2/t23-/m0/s1.
What are the key properties of (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol?
(2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol has a molecular weight of 412.96 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(7-methylidene-6,8-dihydro-5H-naphthalen-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 58329036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).