(2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid

C25H25ClN2O4 — CID 70284725

IUPAC(2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc2c(c1)/C(=C\C(=O)O)c1ccccc1CO2
InChIInChI=1S/C25H25ClN2O4/c1-2-3-8-23-27-21(14-29)25(26)28(23)13-16-9-10-22-20(11-16)19(12-24(30)31)18-7-5-4-6-17(18)15-32-22/h4-7,9-12,29H,2-3,8,13-15H2,1H3,(H,30,31)/b19-12-
InChIKeyPILQNRFVPXJIPK-UNOMPAQXSA-N
MW452.94 g/mol
LogP4.83
Rot. Bonds7

About (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid

(2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid (PubChem CID 70284725) has the molecular formula C25H25ClN2O4 and a molecular weight of 452.94 g/mol. Its IUPAC name is (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
PubChem CID70284725
Molecular FormulaC25H25ClN2O4
Molecular Weight452.94 g/mol
Exact Mass452.15
IUPAC Name(2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc2c(c1)/C(=C\C(=O)O)c1ccccc1CO2
InChIInChI=1S/C25H25ClN2O4/c1-2-3-8-23-27-21(14-29)25(26)28(23)13-16-9-10-22-20(11-16)19(12-24(30)31)18-7-5-4-6-17(18)15-32-22/h4-7,9-12,29H,2-3,8,13-15H2,1H3,(H,30,31)/b19-12-
InChIKeyPILQNRFVPXJIPK-UNOMPAQXSA-N
XLogP4.83
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid with MolForge

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Related Compounds

[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid
CID 70055632
2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid
CID 10476364
methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate
CID 11741792
2-[2-[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]-6-methyl-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
CID 54219013
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
CID 139633195
2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19088566
(NZ)-N-[2-[8-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]ethylidene]hydroxylamine
CID 86656743
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
2-(6-hexyl-4-oxochromen-3-ylidene)acetic acid
CID 139756017

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid (CID 70284725) is (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid is CCCCc1nc(CO)c(Cl)n1Cc1ccc2c(c1)/C(=C\C(=O)O)c1ccccc1CO2.
What is the InChIKey of (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?
The InChIKey is PILQNRFVPXJIPK-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H25ClN2O4/c1-2-3-8-23-27-21(14-29)25(26)28(23)13-16-9-10-22-20(11-16)19(12-24(30)31)18-7-5-4-6-17(18)15-32-22/h4-7,9-12,29H,2-3,8,13-15H2,1H3,(H,30,31)/b19-12-.
What are the key properties of (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid?
(2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid has a molecular weight of 452.94 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid is sourced from PubChem (CID 70284725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).