1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one

C29H41Cl2N3O2 — CID 177231902

IUPAC1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one
SMILESC=C1CN(C(=O)/C=C/C2CCCN2C)CC(C)N1/C(=C\CC)C(C)=O.CCCc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H31N3O2.C9H10Cl2/c1-6-8-19(17(4)24)23-15(2)13-22(14-16(23)3)20(25)11-10-18-9-7-12-21(18)5;1-2-3-7-6-8(10)4-5-9(7)11/h8,10-11,16,18H,2,6-7,9,12-14H2,1,3-5H3;4-6H,2-3H2,1H3/b11-10+,19-8-;
InChIKeyAPRRDMODBCDFQV-BINWRIBOSA-N
MW534.57 g/mol
LogP6.51
Rot. Bonds7

About 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one

1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one (PubChem CID 177231902) has the molecular formula C29H41Cl2N3O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one.

Molecular Properties

Compound Name1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one
PubChem CID177231902
Molecular FormulaC29H41Cl2N3O2
Molecular Weight534.57 g/mol
Exact Mass533.26
IUPAC Name1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one
SMILESC=C1CN(C(=O)/C=C/C2CCCN2C)CC(C)N1/C(=C\CC)C(C)=O.CCCc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H31N3O2.C9H10Cl2/c1-6-8-19(17(4)24)23-15(2)13-22(14-16(23)3)20(25)11-10-18-9-7-12-21(18)5;1-2-3-7-6-8(10)4-5-9(7)11/h8,10-11,16,18H,2,6-7,9,12-14H2,1,3-5H3;4-6H,2-3H2,1H3/b11-10+,19-8-;
InChIKeyAPRRDMODBCDFQV-BINWRIBOSA-N
XLogP6.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 56.51
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 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one?
The IUPAC name of 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one (CID 177231902) is 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one.
What is the SMILES notation for 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one?
The canonical SMILES for 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one is C=C1CN(C(=O)/C=C/C2CCCN2C)CC(C)N1/C(=C\CC)C(C)=O.CCCc1cc(Cl)ccc1Cl.
What is the InChIKey of 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one?
The InChIKey is APRRDMODBCDFQV-BINWRIBOSA-N. The full InChI is InChI=1S/C20H31N3O2.C9H10Cl2/c1-6-8-19(17(4)24)23-15(2)13-22(14-16(23)3)20(25)11-10-18-9-7-12-21(18)5;1-2-3-7-6-8(10)4-5-9(7)11/h8,10-11,16,18H,2,6-7,9,12-14H2,1,3-5H3;4-6H,2-3H2,1H3/b11-10+,19-8-;.
What are the key properties of 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one?
1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one has a molecular weight of 534.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-propylbenzene;(Z)-3-[2-methyl-6-methylidene-4-[(E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoyl]piperazin-1-yl]hex-3-en-2-one is sourced from PubChem (CID 177231902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).