(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

C25H35ClN2O4 — CID 51942883

IUPAC(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)cc1OC
InChIInChI=1S/C25H35ClN2O4/c1-4-14-32-24-21(26)15-19(16-22(24)31-3)7-8-23(29)27-12-9-20(10-13-27)25(30)28-11-5-6-18(2)17-28/h7-8,15-16,18,20H,4-6,9-14,17H2,1-3H3/b8-7+/t18-/m0/s1
InChIKeyVMCKCSFYYSIOSJ-DVBCCOPCSA-N
MW463.02 g/mol
LogP4.65
Rot. Bonds7

About (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 51942883) has the molecular formula C25H35ClN2O4 and a molecular weight of 463.02 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID51942883
Molecular FormulaC25H35ClN2O4
Molecular Weight463.02 g/mol
Exact Mass462.23
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)cc1OC
InChIInChI=1S/C25H35ClN2O4/c1-4-14-32-24-21(26)15-19(16-22(24)31-3)7-8-23(29)27-12-9-20(10-13-27)25(30)28-11-5-6-18(2)17-28/h7-8,15-16,18,20H,4-6,9-14,17H2,1-3H3/b8-7+/t18-/m0/s1
InChIKeyVMCKCSFYYSIOSJ-DVBCCOPCSA-N
XLogP4.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 51942883) is (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is CCCOc1c(Cl)cc(/C=C/C(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VMCKCSFYYSIOSJ-DVBCCOPCSA-N. The full InChI is InChI=1S/C25H35ClN2O4/c1-4-14-32-24-21(26)15-19(16-22(24)31-3)7-8-23(29)27-12-9-20(10-13-27)25(30)28-11-5-6-18(2)17-28/h7-8,15-16,18,20H,4-6,9-14,17H2,1-3H3/b8-7+/t18-/m0/s1.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 463.02 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 51942883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).