(4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde

C25H22O3 — CID 1362893

IUPAC(4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde
SMILESCCOc1ccc(C2=C(C=O)[C@@H](c3ccc(C)cc3)c3ccccc3O2)cc1
InChIInChI=1S/C25H22O3/c1-3-27-20-14-12-19(13-15-20)25-22(16-26)24(18-10-8-17(2)9-11-18)21-6-4-5-7-23(21)28-25/h4-16,24H,3H2,1-2H3/t24-/m0/s1
InChIKeyORHZJONNKBSDCN-DEOSSOPVSA-N
MW370.45 g/mol
LogP5.53
Rot. Bonds5

About (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde

(4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde (PubChem CID 1362893) has the molecular formula C25H22O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name(4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde
PubChem CID1362893
Molecular FormulaC25H22O3
Molecular Weight370.45 g/mol
Exact Mass370.16
IUPAC Name(4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde
SMILESCCOc1ccc(C2=C(C=O)[C@@H](c3ccc(C)cc3)c3ccccc3O2)cc1
InChIInChI=1S/C25H22O3/c1-3-27-20-14-12-19(13-15-20)25-22(16-26)24(18-10-8-17(2)9-11-18)21-6-4-5-7-23(21)28-25/h4-16,24H,3H2,1-2H3/t24-/m0/s1
InChIKeyORHZJONNKBSDCN-DEOSSOPVSA-N
XLogP5.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.53
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

(Z)-3-[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]-1-thiophen-2-ylprop-2-en-1-one
CID 92911906
4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23852582
1-[(4R)-4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]-N-phenylmethanimine
CID 40544814
(5Z)-5-[[2-(4-ethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5343238
4-[[2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine
CID 3119771
4-[[(4S)-2-(4-ethoxyphenyl)-4-(4-fluorophenyl)-4H-chromen-3-yl]methyl]morpholine
CID 1107537
3-ethoxy-9H-xanthen-9-amine
CID 20793754
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
N-(2-bromophenyl)-1-[(4S)-4-(4-methylphenyl)-2-phenyl-4H-chromen-3-yl]methanimine
CID 27046835
(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromene-3-carbaldehyde
CID 1369829
[2-(4-methoxyphenyl)-4-phenyl-4H-chromen-3-yl]methyl-dimethylazanium chloride
CID 2869420
3-chloro-4-methylidene-2-(4-methylphenyl)-5-phenyl-5H-1-benzoxepine
CID 3815652

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde?
The IUPAC name of (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde (CID 1362893) is (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde.
What is the SMILES notation for (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde?
The canonical SMILES for (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde is CCOc1ccc(C2=C(C=O)[C@@H](c3ccc(C)cc3)c3ccccc3O2)cc1.
What is the InChIKey of (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde?
The InChIKey is ORHZJONNKBSDCN-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22O3/c1-3-27-20-14-12-19(13-15-20)25-22(16-26)24(18-10-8-17(2)9-11-18)21-6-4-5-7-23(21)28-25/h4-16,24H,3H2,1-2H3/t24-/m0/s1.
What are the key properties of (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde?
(4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde has a molecular weight of 370.45 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(4-ethoxyphenyl)-4-(4-methylphenyl)-4H-chromene-3-carbaldehyde is sourced from PubChem (CID 1362893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).