3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde

C26H30Cl2O6 — CID 5470674

IUPAC3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde
SMILESCCC1(CCC/C=C(\c2cc(Cl)c(OC)c(C=O)c2)c2cc(Cl)c(OC)c(CO)c2)OCCO1
InChIInChI=1S/C26H30Cl2O6/c1-4-26(33-9-10-34-26)8-6-5-7-21(17-11-19(15-29)24(31-2)22(27)13-17)18-12-20(16-30)25(32-3)23(28)14-18/h7,11-15,30H,4-6,8-10,16H2,1-3H3/b21-7+
InChIKeyOEZLWOHTAGPGPF-QPSGOUHRSA-N
MW509.43 g/mol
LogP6.07
Rot. Bonds11

About 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde

3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde (PubChem CID 5470674) has the molecular formula C26H30Cl2O6 and a molecular weight of 509.43 g/mol. Its IUPAC name is 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde
PubChem CID5470674
Molecular FormulaC26H30Cl2O6
Molecular Weight509.43 g/mol
Exact Mass508.14
IUPAC Name3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde
SMILESCCC1(CCC/C=C(\c2cc(Cl)c(OC)c(C=O)c2)c2cc(Cl)c(OC)c(CO)c2)OCCO1
InChIInChI=1S/C26H30Cl2O6/c1-4-26(33-9-10-34-26)8-6-5-7-21(17-11-19(15-29)24(31-2)22(27)13-17)18-12-20(16-30)25(32-3)23(28)14-18/h7,11-15,30H,4-6,8-10,16H2,1-3H3/b21-7+
InChIKeyOEZLWOHTAGPGPF-QPSGOUHRSA-N
XLogP6.07
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.43
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde?
The IUPAC name of 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde (CID 5470674) is 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde.
What is the SMILES notation for 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde?
The canonical SMILES for 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde is CCC1(CCC/C=C(\c2cc(Cl)c(OC)c(C=O)c2)c2cc(Cl)c(OC)c(CO)c2)OCCO1.
What is the InChIKey of 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde?
The InChIKey is OEZLWOHTAGPGPF-QPSGOUHRSA-N. The full InChI is InChI=1S/C26H30Cl2O6/c1-4-26(33-9-10-34-26)8-6-5-7-21(17-11-19(15-29)24(31-2)22(27)13-17)18-12-20(16-30)25(32-3)23(28)14-18/h7,11-15,30H,4-6,8-10,16H2,1-3H3/b21-7+.
What are the key properties of 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde?
3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde has a molecular weight of 509.43 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(Z)-1-[3-chloro-5-(hydroxymethyl)-4-methoxyphenyl]-5-(2-ethyl-1,3-dioxolan-2-yl)pent-1-enyl]-2-methoxybenzaldehyde is sourced from PubChem (CID 5470674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).