(Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal

C25H34FN3O3 — CID 142511092

IUPAC(Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal
SMILESC/C=C(\C=C/C(=N/C(=C\C=O)c1cc(F)c(OC)c(OC)c1)C(C)CC)N1CCNCC1
InChIInChI=1S/C25H34FN3O3/c1-6-18(3)22(9-8-20(7-2)29-13-11-27-12-14-29)28-23(10-15-30)19-16-21(26)25(32-5)24(17-19)31-4/h7-10,15-18,27H,6,11-14H2,1-5H3/b9-8-,20-7+,23-10-,28-22-
InChIKeyZJVUCGQIZYJAFC-DZUSXCJVSA-N
MW443.56 g/mol
LogP4.24
Rot. Bonds10

About (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal

(Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal (PubChem CID 142511092) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal
PubChem CID142511092
Molecular FormulaC25H34FN3O3
Molecular Weight443.56 g/mol
Exact Mass443.26
IUPAC Name(Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal
SMILESC/C=C(\C=C/C(=N/C(=C\C=O)c1cc(F)c(OC)c(OC)c1)C(C)CC)N1CCNCC1
InChIInChI=1S/C25H34FN3O3/c1-6-18(3)22(9-8-20(7-2)29-13-11-27-12-14-29)28-23(10-15-30)19-16-21(26)25(32-5)24(17-19)31-4/h7-10,15-18,27H,6,11-14H2,1-5H3/b9-8-,20-7+,23-10-,28-22-
InChIKeyZJVUCGQIZYJAFC-DZUSXCJVSA-N
XLogP4.24
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal?
The IUPAC name of (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal (CID 142511092) is (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal.
What is the SMILES notation for (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal?
The canonical SMILES for (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal is C/C=C(\C=C/C(=N/C(=C\C=O)c1cc(F)c(OC)c(OC)c1)C(C)CC)N1CCNCC1.
What is the InChIKey of (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal?
The InChIKey is ZJVUCGQIZYJAFC-DZUSXCJVSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-6-18(3)22(9-8-20(7-2)29-13-11-27-12-14-29)28-23(10-15-30)19-16-21(26)25(32-5)24(17-19)31-4/h7-10,15-18,27H,6,11-14H2,1-5H3/b9-8-,20-7+,23-10-,28-22-.
What are the key properties of (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal?
(Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal has a molecular weight of 443.56 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-fluoro-4,5-dimethoxyphenyl)-3-[[(5Z,7E)-3-methyl-7-piperazin-1-ylnona-5,7-dien-4-ylidene]amino]prop-2-enal is sourced from PubChem (CID 142511092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).