1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene

C26H19ClN2O2 — CID 15237488

IUPAC1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene
SMILES[C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OCc2ccc(Cl)cc2)cc1)[N+]#[C-]
InChIInChI=1S/C26H19ClN2O2/c1-28-25(16-19-6-12-23(30-3)13-7-19)26(29-2)17-20-8-14-24(15-9-20)31-18-21-4-10-22(27)11-5-21/h4-17H,18H2,3H3/b25-16-,26-17-
InChIKeyBLNIRDRFGAIBCN-XPKSCPAASA-N
MW426.90 g/mol
LogP7.15
Rot. Bonds7

About 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene

1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene (PubChem CID 15237488) has the molecular formula C26H19ClN2O2 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene
PubChem CID15237488
Molecular FormulaC26H19ClN2O2
Molecular Weight426.90 g/mol
Exact Mass426.11
IUPAC Name1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene
SMILES[C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OCc2ccc(Cl)cc2)cc1)[N+]#[C-]
InChIInChI=1S/C26H19ClN2O2/c1-28-25(16-19-6-12-23(30-3)13-7-19)26(29-2)17-20-8-14-24(15-9-20)31-18-21-4-10-22(27)11-5-21/h4-17H,18H2,3H3/b25-16-,26-17-
InChIKeyBLNIRDRFGAIBCN-XPKSCPAASA-N
XLogP7.15
TPSA27.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[[4-[(4-methoxyphenyl)methoxy]phenyl]methylidene]butanedial
CID 72968223
(NE)-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 5350180
(E)-2-(4-chlorophenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126361290
ethyl 2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54111479
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 27259570
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethoxybenzamide
CID 3617616
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
(E)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2-oxobut-3-enoic acid
CID 82185712
2-[(4-chlorophenyl)methoxy]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6901788
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 5437477

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene?
The IUPAC name of 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene (CID 15237488) is 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene is [C-]#[N+]C(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OCc2ccc(Cl)cc2)cc1)[N+]#[C-].
What is the InChIKey of 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene?
The InChIKey is BLNIRDRFGAIBCN-XPKSCPAASA-N. The full InChI is InChI=1S/C26H19ClN2O2/c1-28-25(16-19-6-12-23(30-3)13-7-19)26(29-2)17-20-8-14-24(15-9-20)31-18-21-4-10-22(27)11-5-21/h4-17H,18H2,3H3/b25-16-,26-17-.
What are the key properties of 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene?
1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene has a molecular weight of 426.90 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[[4-[(1Z,3Z)-2,3-diisocyano-4-(4-methoxyphenyl)buta-1,3-dienyl]phenoxy]methyl]benzene is sourced from PubChem (CID 15237488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).