2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

C28H23ClN2O5 — CID 137073142

IUPAC2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCCOc1cc(C=Nc2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc(Cl)c1O
InChIInChI=1S/C28H23ClN2O5/c1-4-35-24-14-17(13-23(29)26(24)32)16-31-28-22(15-30)25(18-5-9-20(33-2)10-6-18)27(36-28)19-7-11-21(34-3)12-8-19/h5-14,16,32H,4H2,1-3H3
InChIKeyFDGSYOQRSSERHO-UHFFFAOYSA-N
MW502.95 g/mol
LogP7.01
Rot. Bonds8

About 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (PubChem CID 137073142) has the molecular formula C28H23ClN2O5 and a molecular weight of 502.95 g/mol. Its IUPAC name is 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
PubChem CID137073142
Molecular FormulaC28H23ClN2O5
Molecular Weight502.95 g/mol
Exact Mass502.13
IUPAC Name2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCCOc1cc(C=Nc2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc(Cl)c1O
InChIInChI=1S/C28H23ClN2O5/c1-4-35-24-14-17(13-23(29)26(24)32)16-31-28-22(15-30)25(18-5-9-20(33-2)10-6-18)27(36-28)19-7-11-21(34-3)12-8-19/h5-14,16,32H,4H2,1-3H3
InChIKeyFDGSYOQRSSERHO-UHFFFAOYSA-N
XLogP7.01
TPSA97.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.95
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059839
2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059625
2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135676096
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 2645930
2-[[4-(diethylamino)phenyl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 23795745
4,5-bis(4-methoxyphenyl)-2-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]furan-3-carbonitrile
CID 21240132
2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059908
2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 3778168
2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126347735
2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126369539
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059951
2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137068725

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (CID 137073142) is 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is CCOc1cc(C=Nc2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc(Cl)c1O.
What is the InChIKey of 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The InChIKey is FDGSYOQRSSERHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN2O5/c1-4-35-24-14-17(13-23(29)26(24)32)16-31-28-22(15-30)25(18-5-9-20(33-2)10-6-18)27(36-28)19-7-11-21(34-3)12-8-19/h5-14,16,32H,4H2,1-3H3.
What are the key properties of 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile has a molecular weight of 502.95 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is sourced from PubChem (CID 137073142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).