2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial

C34H30O6 — CID 72968223

IUPAC2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial
SMILESCOc1ccc(COc2ccc(C=C(C=O)C(C=O)=Cc3ccc(OCc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H30O6/c1-37-31-11-7-27(8-12-31)23-39-33-15-3-25(4-16-33)19-29(21-35)30(22-36)20-26-5-17-34(18-6-26)40-24-28-9-13-32(38-2)14-10-28/h3-22H,23-24H2,1-2H3
InChIKeyMFYVFMJJHYTSFP-UHFFFAOYSA-N
MW534.61 g/mol
LogP6.73
Rot. Bonds13

About 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial

2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial (PubChem CID 72968223) has the molecular formula C34H30O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial.

Molecular Properties

Compound Name2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial
PubChem CID72968223
Molecular FormulaC34H30O6
Molecular Weight534.61 g/mol
Exact Mass534.20
IUPAC Name2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial
SMILESCOc1ccc(COc2ccc(C=C(C=O)C(C=O)=Cc3ccc(OCc4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H30O6/c1-37-31-11-7-27(8-12-31)23-39-33-15-3-25(4-16-33)19-29(21-35)30(22-36)20-26-5-17-34(18-6-26)40-24-28-9-13-32(38-2)14-10-28/h3-22H,23-24H2,1-2H3
InChIKeyMFYVFMJJHYTSFP-UHFFFAOYSA-N
XLogP6.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E,3E)-2,3-bis[(4-methoxyphenyl)methylidene]butanedial
CID 12694230
(2Z,3Z)-2,3-bis[(4-phenylmethoxyphenyl)methylidene]butanedial
CID 11248500
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
2-methyl-3-(4-phenylmethoxyphenyl)prop-2-enal
CID 54097134
1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene
CID 15237488
(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enal
CID 10965119
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
4-[(4-methoxyphenyl)methoxy]-2,6-dimethylbenzaldehyde
CID 89075943
(Z)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 8606421
3-methyl-2-[(4-phenylmethoxyphenyl)methylidene]butanal
CID 79323761
5-[(4-methoxyphenyl)methoxy]pyridine-3-carbaldehyde
CID 113469448
2,3-bis[(3-methoxy-4-phenylmethoxyphenyl)methylidene]butanedial
CID 85426297

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial?
The IUPAC name of 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial (CID 72968223) is 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial.
What is the SMILES notation for 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial?
The canonical SMILES for 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial is COc1ccc(COc2ccc(C=C(C=O)C(C=O)=Cc3ccc(OCc4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial?
The InChIKey is MFYVFMJJHYTSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O6/c1-37-31-11-7-27(8-12-31)23-39-33-15-3-25(4-16-33)19-29(21-35)30(22-36)20-26-5-17-34(18-6-26)40-24-28-9-13-32(38-2)14-10-28/h3-22H,23-24H2,1-2H3.
What are the key properties of 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial?
2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial has a molecular weight of 534.61 g/mol, XLogP of 6.73, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial is sourced from PubChem (CID 72968223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).