3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal

C23H28O3 — CID 19877353

IUPAC3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal
SMILESCc1c(CCC=O)c2c(c(C)c1OCc1ccccc1)CCC(C)(C)O2
InChIInChI=1S/C23H28O3/c1-16-19(11-8-14-24)22-20(12-13-23(3,4)26-22)17(2)21(16)25-15-18-9-6-5-7-10-18/h5-7,9-10,14H,8,11-13,15H2,1-4H3
InChIKeyMWVUGPCVSGSBFW-UHFFFAOYSA-N
MW352.47 g/mol
LogP5.12
Rot. Bonds6

About 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal

3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal (PubChem CID 19877353) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal.

Molecular Properties

Compound Name3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal
PubChem CID19877353
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal
SMILESCc1c(CCC=O)c2c(c(C)c1OCc1ccccc1)CCC(C)(C)O2
InChIInChI=1S/C23H28O3/c1-16-19(11-8-14-24)22-20(12-13-23(3,4)26-22)17(2)21(16)25-15-18-9-6-5-7-10-18/h5-7,9-10,14H,8,11-13,15H2,1-4H3
InChIKeyMWVUGPCVSGSBFW-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanoic acid
CID 67942088
2,5,7,8-tetramethyl-6-phenylmethoxy-2-prop-2-enyl-3,4-dihydrochromene
CID 14210609
methyl 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate
CID 10570125
3-(2,2,6-trimethyl-5-phenylmethoxy-4-propyl-3H-1-benzofuran-7-yl)propanenitrile
CID 67752685
2,2-dimethyl-7-phenylmethoxy-3,4-dihydrobenzo[h]chromene-5-carboxylic acid
CID 162656091
(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydro-2H-chromene
CID 70422364
2-[(2S)-2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-2-yl]ethyl 4-methylbenzenesulfonate
CID 11225673
(3,7-dimethylbicyclo[3.3.1]nonane-1-carbonyl) 2,5,7,8-tetramethyl-6-phenylmethoxy-3,4-dihydrochromene-2-carboxylate;ethane
CID 166169591
3-(2,2-dimethyl-3,4-dihydrochromen-8-yl)propanal
CID 117311200
(2R)-2,5,7,8-tetramethyl-6-phenylmethoxy-2-(3,7,11-trimethyldodecoxymethyl)-3,4-dihydrochromene
CID 71540904
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
3,5-dihydroxy-7-(2,2,4-trimethyl-5-phenylmethoxy-6-propan-2-yl-3H-1-benzofuran-7-yl)heptanoic acid
CID 67874874

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal?
The IUPAC name of 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal (CID 19877353) is 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal.
What is the SMILES notation for 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal?
The canonical SMILES for 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal is Cc1c(CCC=O)c2c(c(C)c1OCc1ccccc1)CCC(C)(C)O2.
What is the InChIKey of 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal?
The InChIKey is MWVUGPCVSGSBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-16-19(11-8-14-24)22-20(12-13-23(3,4)26-22)17(2)21(16)25-15-18-9-6-5-7-10-18/h5-7,9-10,14H,8,11-13,15H2,1-4H3.
What are the key properties of 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal?
3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal has a molecular weight of 352.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,5,7-tetramethyl-6-phenylmethoxy-3,4-dihydrochromen-8-yl)propanal is sourced from PubChem (CID 19877353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).