[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate

C18H17NO5 — CID 754830

IUPAC[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2CCOc3cc(OC)ccc32)cc1
InChIInChI=1S/C18H17NO5/c1-21-13-5-3-12(4-6-13)18(20)24-19-16-9-10-23-17-11-14(22-2)7-8-15(16)17/h3-8,11H,9-10H2,1-2H3
InChIKeyAKHVJPSQMTWEQK-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.05
Rot. Bonds4

About [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate

[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate (PubChem CID 754830) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
PubChem CID754830
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C2CCOc3cc(OC)ccc32)cc1
InChIInChI=1S/C18H17NO5/c1-21-13-5-3-12(4-6-13)18(20)24-19-16-9-10-23-17-11-14(22-2)7-8-15(16)17/h3-8,11H,9-10H2,1-2H3
InChIKeyAKHVJPSQMTWEQK-UHFFFAOYSA-N
XLogP3.05
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,5-dimethoxybenzoate
CID 5441594
[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 5347342
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate
CID 5347199
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-fluorobenzoate
CID 5400984
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-iodobenzoate
CID 1366843
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
CID 5441593
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 5-chloro-2-methoxybenzoate
CID 1106058
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 2-methylsulfanylbenzoate
CID 5347339
[(E)-[(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene]amino] 4-nitrobenzoate
CID 41314563
[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 2876981
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
CID 6090314
[(Z)-(7-methoxy-2-methyl-2,3-dihydrochromen-4-ylidene)amino] acetate
CID 6160056

Frequently Asked Questions

What is the IUPAC name of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate?
The IUPAC name of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate (CID 754830) is [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate.
What is the SMILES notation for [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate?
The canonical SMILES for [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C2CCOc3cc(OC)ccc32)cc1.
What is the InChIKey of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate?
The InChIKey is AKHVJPSQMTWEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-21-13-5-3-12(4-6-13)18(20)24-19-16-9-10-23-17-11-14(22-2)7-8-15(16)17/h3-8,11H,9-10H2,1-2H3.
What are the key properties of [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate?
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate has a molecular weight of 327.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate is sourced from PubChem (CID 754830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).