1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal

C41H50O6P2 — CID 145389642

IUPAC1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal
SMILESC=CC=O.COCCCCCCOc1ccc(-c2ccc(-c3ccc(/C=C/C=O)cc3PC)cc2PC)cc1.COc1ccc(OC)cc1
InChIInChI=1S/C30H36O3P2.C8H10O2.C3H4O/c1-32-19-6-4-5-7-20-33-26-14-11-24(12-15-26)27-17-13-25(22-30(27)35-3)28-16-10-23(9-8-18-31)21-29(28)34-2;1-9-7-3-5-8(10-2)6-4-7;1-2-3-4/h8-18,21-22,34-35H,4-7,19-20H2,1-3H3;3-6H,1-2H3;2-3H,1H2/b9-8+;;
InChIKeyYBKCDCCVMNRSQK-YEUQMBKVSA-N
MW700.79 g/mol
LogP8.76
Rot. Bonds17

About 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal

1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal (PubChem CID 145389642) has the molecular formula C41H50O6P2 and a molecular weight of 700.79 g/mol. Its IUPAC name is 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal.

Molecular Properties

Compound Name1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal
PubChem CID145389642
Molecular FormulaC41H50O6P2
Molecular Weight700.79 g/mol
Exact Mass700.31
IUPAC Name1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal
SMILESC=CC=O.COCCCCCCOc1ccc(-c2ccc(-c3ccc(/C=C/C=O)cc3PC)cc2PC)cc1.COc1ccc(OC)cc1
InChIInChI=1S/C30H36O3P2.C8H10O2.C3H4O/c1-32-19-6-4-5-7-20-33-26-14-11-24(12-15-26)27-17-13-25(22-30(27)35-3)28-16-10-23(9-8-18-31)21-29(28)34-2;1-9-7-3-5-8(10-2)6-4-7;1-2-3-4/h8-18,21-22,34-35H,4-7,19-20H2,1-3H3;3-6H,1-2H3;2-3H,1H2/b9-8+;;
InChIKeyYBKCDCCVMNRSQK-YEUQMBKVSA-N
XLogP8.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal with MolForge

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

Launch Full Analysis

Related Compounds

6-[4-[2-fluoro-4-[(E)-3-oxoprop-1-enyl]phenyl]phenoxy]hexyl prop-2-enoate;2-methoxyethyl 4-(4-methoxyphenyl)benzoate;prop-2-enal
CID 145097161
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
ethane;1-methoxy-4-(4-methoxybutoxy)benzene
CID 143283261
fluoroethane;fluoro(methoxy)methane;(E)-3-(4-heptoxyphenyl)prop-2-enal
CID 142526280
2-fluoro-4-methoxy-1-[4-(2-methoxyethyl)phenyl]benzene;2-methylprop-2-enal;prop-2-enal
CID 144983586
(2E,4E,6E,8E,10E)-11-(4-hexoxyphenyl)undeca-2,4,6,8,10-pentaenal
CID 15500974
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
ethane;1-methoxy-4-(3-methoxypropoxy)benzene
CID 143283206
3-[4-[3-(dimethylamino)propoxy]phenyl]prop-2-enal
CID 140994442
3-[4-[2-(methylamino)ethoxy]phenyl]prop-2-enal
CID 140994421
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 144909809
3-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-enal
CID 155146746

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal?
The IUPAC name of 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal (CID 145389642) is 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal.
What is the SMILES notation for 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal?
The canonical SMILES for 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal is C=CC=O.COCCCCCCOc1ccc(-c2ccc(-c3ccc(/C=C/C=O)cc3PC)cc2PC)cc1.COc1ccc(OC)cc1.
What is the InChIKey of 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal?
The InChIKey is YBKCDCCVMNRSQK-YEUQMBKVSA-N. The full InChI is InChI=1S/C30H36O3P2.C8H10O2.C3H4O/c1-32-19-6-4-5-7-20-33-26-14-11-24(12-15-26)27-17-13-25(22-30(27)35-3)28-16-10-23(9-8-18-31)21-29(28)34-2;1-9-7-3-5-8(10-2)6-4-7;1-2-3-4/h8-18,21-22,34-35H,4-7,19-20H2,1-3H3;3-6H,1-2H3;2-3H,1H2/b9-8+;;.
What are the key properties of 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal?
1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal has a molecular weight of 700.79 g/mol, XLogP of 8.76, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxybenzene;(E)-3-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphosphanylphenyl]-3-methylphosphanylphenyl]prop-2-enal;prop-2-enal is sourced from PubChem (CID 145389642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).