[4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate

C39H45NO7 — CID 142383926

IUPAC[4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate
SMILES[H]/N=C/c1cc(OC(=O)c2ccc(OC(C)(C)C)cc2)ccc1OC(=C1CCC1)c1ccc(OCC(COC(=O)C=C)C(C)CC)cc1
InChIInChI=1S/C39H45NO7/c1-7-26(3)31(25-44-36(41)8-2)24-43-32-16-12-28(13-17-32)37(27-10-9-11-27)46-35-21-20-34(22-30(35)23-40)45-38(42)29-14-18-33(19-15-29)47-39(4,5)6/h8,12-23,26,31,40H,2,7,9-11,24-25H2,1,3-6H3/b40-23+
InChIKeyYNQJRFRXUHIWET-ZXTCRCEHSA-N
MW639.79 g/mol
LogP8.83
Rot. Bonds15

About [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate

[4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate (PubChem CID 142383926) has the molecular formula C39H45NO7 and a molecular weight of 639.79 g/mol. Its IUPAC name is [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate.

Molecular Properties

Compound Name[4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate
PubChem CID142383926
Molecular FormulaC39H45NO7
Molecular Weight639.79 g/mol
Exact Mass639.32
IUPAC Name[4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate
SMILES[H]/N=C/c1cc(OC(=O)c2ccc(OC(C)(C)C)cc2)ccc1OC(=C1CCC1)c1ccc(OCC(COC(=O)C=C)C(C)CC)cc1
InChIInChI=1S/C39H45NO7/c1-7-26(3)31(25-44-36(41)8-2)24-43-32-16-12-28(13-17-32)37(27-10-9-11-27)46-35-21-20-34(22-30(35)23-40)45-38(42)29-14-18-33(19-15-29)47-39(4,5)6/h8,12-23,26,31,40H,2,7,9-11,24-25H2,1,3-6H3/b40-23+
InChIKeyYNQJRFRXUHIWET-ZXTCRCEHSA-N
XLogP8.83
TPSA104.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 142364145
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 122419007
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
[2-[4-[5,6-di(prop-2-enoyloxy)hexoxy]benzoyl]oxy-5-[2-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyethyl]phenyl]methylideneazanium
CID 145121828
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
[3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate
CID 134201114
[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 145121847
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
(6-formylnaphthalen-2-yl) 3-methanimidoyl-4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-4-methylbenzene
CID 145123330
[3-methanimidoyl-4-[(E)-3-[4-[3-(4-propanoyloxybutoxy)-2-prop-2-enoyloxypropoxy]cyclohexa-1,3-dien-1-yl]prop-2-enoyl]oxyphenyl] (E)-3-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-dien-1-yl]prop-2-enoate
CID 145284048
[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(2-propanoyloxy-3-prop-2-enoyloxypropoxy)benzoate
CID 145317842

Frequently Asked Questions

What is the IUPAC name of [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate?
The IUPAC name of [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate (CID 142383926) is [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate.
What is the SMILES notation for [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate?
The canonical SMILES for [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate is [H]/N=C/c1cc(OC(=O)c2ccc(OC(C)(C)C)cc2)ccc1OC(=C1CCC1)c1ccc(OCC(COC(=O)C=C)C(C)CC)cc1.
What is the InChIKey of [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate?
The InChIKey is YNQJRFRXUHIWET-ZXTCRCEHSA-N. The full InChI is InChI=1S/C39H45NO7/c1-7-26(3)31(25-44-36(41)8-2)24-43-32-16-12-28(13-17-32)37(27-10-9-11-27)46-35-21-20-34(22-30(35)23-40)45-38(42)29-14-18-33(19-15-29)47-39(4,5)6/h8,12-23,26,31,40H,2,7,9-11,24-25H2,1,3-6H3/b40-23+.
What are the key properties of [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate?
[4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate has a molecular weight of 639.79 g/mol, XLogP of 8.83, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate is sourced from PubChem (CID 142383926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).