[4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate

C30H31NO4 — CID 67847233

IUPAC[4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate
SMILESCN(C)CCOc1ccc(C(=C2CCOc3ccccc32)c2ccc(OC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-31(2)18-20-33-24-13-9-21(10-14-24)29(27-17-19-34-28-6-4-3-5-26(27)28)22-11-15-25(16-12-22)35-30(32)23-7-8-23/h3-6,9-16,23H,7-8,17-20H2,1-2H3
InChIKeyXAENUKIJSPOWDN-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.68
Rot. Bonds8

About [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate

[4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate (PubChem CID 67847233) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate
PubChem CID67847233
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name[4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate
SMILESCN(C)CCOc1ccc(C(=C2CCOc3ccccc32)c2ccc(OC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C30H31NO4/c1-31(2)18-20-33-24-13-9-21(10-14-24)29(27-17-19-34-28-6-4-3-5-26(27)28)22-11-15-25(16-12-22)35-30(32)23-7-8-23/h3-6,9-16,23H,7-8,17-20H2,1-2H3
InChIKeyXAENUKIJSPOWDN-UHFFFAOYSA-N
XLogP5.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[2-(dimethylamino)ethoxy]phenyl]-(6,7,8,9-tetrahydrobenzo[7]annulen-5-ylidene)methyl]phenyl] acetate
CID 67846903
[4-[2,3-dihydroinden-1-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846715
2-[4-[4-(2-methoxyphenyl)-2,3-dihydro-1-benzoxepin-5-yl]phenoxy]-N,N-dimethylethanamine
CID 11395903
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
2-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide
CID 141367169
4-O-[4-[2-(dimethylcarbamoyloxy)ethoxy]phenyl] 1-O-(4-methylphenyl) cyclohexane-1,4-dicarboxylate
CID 59428985
2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine
CID 172640286
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
1-O-[4-(2-methoxyethoxy)phenyl] 4-O-[4-(2-phenylmethoxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 59429050
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846798

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate (CID 67847233) is [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate is CN(C)CCOc1ccc(C(=C2CCOc3ccccc32)c2ccc(OC(=O)C3CC3)cc2)cc1.
What is the InChIKey of [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate?
The InChIKey is XAENUKIJSPOWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-31(2)18-20-33-24-13-9-21(10-14-24)29(27-17-19-34-28-6-4-3-5-26(27)28)22-11-15-25(16-12-22)35-30(32)23-7-8-23/h3-6,9-16,23H,7-8,17-20H2,1-2H3.
What are the key properties of [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate?
[4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate has a molecular weight of 469.58 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-dihydrochromen-4-ylidene-[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 67847233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).