[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate

C22H25NO4 — CID 6090314

IUPAC[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O/N=C2\CCCc3ccc(OC)cc32)cc1
InChIInChI=1S/C22H25NO4/c1-3-4-14-26-18-11-9-17(10-12-18)22(24)27-23-21-7-5-6-16-8-13-19(25-2)15-20(16)21/h8-13,15H,3-7,14H2,1-2H3/b23-21+
InChIKeyUGPALBOZMSYWKC-XTQSDGFTSA-N
MW367.45 g/mol
LogP4.77
Rot. Bonds7

About [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate

[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate (PubChem CID 6090314) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate.

Molecular Properties

Compound Name[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
PubChem CID6090314
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O/N=C2\CCCc3ccc(OC)cc32)cc1
InChIInChI=1S/C22H25NO4/c1-3-4-14-26-18-11-9-17(10-12-18)22(24)27-23-21-7-5-6-16-8-13-19(25-2)15-20(16)21/h8-13,15H,3-7,14H2,1-2H3/b23-21+
InChIKeyUGPALBOZMSYWKC-XTQSDGFTSA-N
XLogP4.77
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate
CID 3407443
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479
[(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 4-methoxybenzoate
CID 754830
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]thiourea
CID 71602930
propyl 4-butoxybenzoate
CID 43389566
methyl 2-[[8-(4-methoxyphenyl)imino-6,7-dihydro-5H-naphthalen-2-yl]oxy]acetate
CID 148980202
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate?
The IUPAC name of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate (CID 6090314) is [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate.
What is the SMILES notation for [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate?
The canonical SMILES for [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate is CCCCOc1ccc(C(=O)O/N=C2\CCCc3ccc(OC)cc32)cc1.
What is the InChIKey of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate?
The InChIKey is UGPALBOZMSYWKC-XTQSDGFTSA-N. The full InChI is InChI=1S/C22H25NO4/c1-3-4-14-26-18-11-9-17(10-12-18)22(24)27-23-21-7-5-6-16-8-13-19(25-2)15-20(16)21/h8-13,15H,3-7,14H2,1-2H3/b23-21+.
What are the key properties of [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate?
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate has a molecular weight of 367.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate is sourced from PubChem (CID 6090314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).