[(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate

C29H26N2O5 — CID 89151302

IUPAC[(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/N=C1\CCn2c3ccc(C(=O)c4ccc(OCCOC)cc4)cc3c3cccc1c32
InChIInChI=1S/C29H26N2O5/c1-18(2)29(33)36-30-25-13-14-31-26-12-9-20(17-24(26)22-5-4-6-23(25)27(22)31)28(32)19-7-10-21(11-8-19)35-16-15-34-3/h4-12,17H,1,13-16H2,2-3H3/b30-25+
InChIKeyKCVKOBXODDEATO-QCWLDUFUSA-N
MW482.54 g/mol
LogP5.28
Rot. Bonds8

About [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate

[(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate (PubChem CID 89151302) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate
PubChem CID89151302
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name[(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/N=C1\CCn2c3ccc(C(=O)c4ccc(OCCOC)cc4)cc3c3cccc1c32
InChIInChI=1S/C29H26N2O5/c1-18(2)29(33)36-30-25-13-14-31-26-12-9-20(17-24(26)22-5-4-6-23(25)27(22)31)28(32)19-7-10-21(11-8-19)35-16-15-34-3/h4-12,17H,1,13-16H2,2-3H3/b30-25+
InChIKeyKCVKOBXODDEATO-QCWLDUFUSA-N
XLogP5.28
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate with MolForge

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Related Compounds

(2-chloro-4-pyridinyl)-[4-(2-methoxyethoxy)phenyl]methanone
CID 138538855
bis[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethoxy]phenyl]methanone
CID 121309000
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
2-[4-[4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]phenyl]benzoyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 146512335
1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
CID 156846255
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
1'-[4-(2-methoxyethoxy)benzoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618202
[4-[2-[3-(2-methoxyethoxy)phenyl]acetyl]phenyl] acetate
CID 162046568
(3,5-dipropoxyphenyl)-(4-propoxyphenyl)methanone
CID 135325812
[4-(4-methoxybenzoyl)phenyl] 2-methylprop-2-enoate
CID 67394366

Frequently Asked Questions

What is the IUPAC name of [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate?
The IUPAC name of [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate (CID 89151302) is [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate is C=C(C)C(=O)O/N=C1\CCn2c3ccc(C(=O)c4ccc(OCCOC)cc4)cc3c3cccc1c32.
What is the InChIKey of [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate?
The InChIKey is KCVKOBXODDEATO-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-18(2)29(33)36-30-25-13-14-31-26-12-9-20(17-24(26)22-5-4-6-23(25)27(22)31)28(32)19-7-10-21(11-8-19)35-16-15-34-3/h4-12,17H,1,13-16H2,2-3H3/b30-25+.
What are the key properties of [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate?
[(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate has a molecular weight of 482.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[12-[4-(2-methoxyethoxy)benzoyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-ylidene]amino] 2-methylprop-2-enoate is sourced from PubChem (CID 89151302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).