ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate

C52H63Cl2NO9 — CID 87924025

IUPACethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C/c2ccc(OCCCCCCOC(=O)C(=C)C)c(C)c2)cc1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C35H46O6.C17H17Cl2NO3/c1-27(2)34(36)40-24-12-8-6-10-22-38-32-19-16-30(17-20-32)14-15-31-18-21-33(29(5)26-31)39-23-11-7-9-13-25-41-35(37)28(3)4;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h14-21,26H,1,3,6-13,22-25H2,2,4-5H3;4-9,20H,3,10H2,1-2H3/b15-14+;
InChIKeyXFYHVYKFDADVNC-WPDLWGESSA-N
MW916.98 g/mol
LogP13.48
Rot. Bonds26

About ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate

ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate (PubChem CID 87924025) has the molecular formula C52H63Cl2NO9 and a molecular weight of 916.98 g/mol. Its IUPAC name is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate
PubChem CID87924025
Molecular FormulaC52H63Cl2NO9
Molecular Weight916.98 g/mol
Exact Mass915.39
IUPAC Nameethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(/C=C/c2ccc(OCCCCCCOC(=O)C(=C)C)c(C)c2)cc1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C35H46O6.C17H17Cl2NO3/c1-27(2)34(36)40-24-12-8-6-10-22-38-32-19-16-30(17-20-32)14-15-31-18-21-33(29(5)26-31)39-23-11-7-9-13-25-41-35(37)28(3)4;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h14-21,26H,1,3,6-13,22-25H2,2,4-5H3;4-9,20H,3,10H2,1-2H3/b15-14+;
InChIKeyXFYHVYKFDADVNC-WPDLWGESSA-N
XLogP13.48
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.98
LogP ≤ 513.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate with MolForge

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Related Compounds

butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
CID 70153226
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
CID 67561255
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl 5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 67132573
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101112542
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
(4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 58693221
6-[4-(3-hexadecoxy-3-oxoprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323709
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate?
The IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate (CID 87924025) is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate?
The canonical SMILES for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(/C=C/c2ccc(OCCCCCCOC(=O)C(=C)C)c(C)c2)cc1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.
What is the InChIKey of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate?
The InChIKey is XFYHVYKFDADVNC-WPDLWGESSA-N. The full InChI is InChI=1S/C35H46O6.C17H17Cl2NO3/c1-27(2)34(36)40-24-12-8-6-10-22-38-32-19-16-30(17-20-32)14-15-31-18-21-33(29(5)26-31)39-23-11-7-9-13-25-41-35(37)28(3)4;1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19/h14-21,26H,1,3,6-13,22-25H2,2,4-5H3;4-9,20H,3,10H2,1-2H3/b15-14+;.
What are the key properties of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate?
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate has a molecular weight of 916.98 g/mol, XLogP of 13.48, 26 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 87924025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).