3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid

C29H26O3 — CID 68718700

IUPAC3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.c1ccc(C2(c3ccccc3)COc3c(ccc4ccccc34)C2)cc1
InChIInChI=1S/C25H20O.C4H6O2/c1-3-10-21(11-4-1)25(22-12-5-2-6-13-22)17-20-16-15-19-9-7-8-14-23(19)24(20)26-18-25;1-3(2)4(5)6/h1-16H,17-18H2;1H2,2H3,(H,5,6)
InChIKeyKNTVYCZUIZSYQS-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.41
Rot. Bonds3

About 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid

3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid (PubChem CID 68718700) has the molecular formula C29H26O3 and a molecular weight of 422.52 g/mol. Its IUPAC name is 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid
PubChem CID68718700
Molecular FormulaC29H26O3
Molecular Weight422.52 g/mol
Exact Mass422.19
IUPAC Name3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.c1ccc(C2(c3ccccc3)COc3c(ccc4ccccc34)C2)cc1
InChIInChI=1S/C25H20O.C4H6O2/c1-3-10-21(11-4-1)25(22-12-5-2-6-13-22)17-20-16-15-19-9-7-8-14-23(19)24(20)26-18-25;1-3(2)4(5)6/h1-16H,17-18H2;1H2,2H3,(H,5,6)
InChIKeyKNTVYCZUIZSYQS-UHFFFAOYSA-N
XLogP6.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid?
The IUPAC name of 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid (CID 68718700) is 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid.
What is the SMILES notation for 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid?
The canonical SMILES for 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid is C=C(C)C(=O)O.c1ccc(C2(c3ccccc3)COc3c(ccc4ccccc34)C2)cc1.
What is the InChIKey of 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid?
The InChIKey is KNTVYCZUIZSYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O.C4H6O2/c1-3-10-21(11-4-1)25(22-12-5-2-6-13-22)17-20-16-15-19-9-7-8-14-23(19)24(20)26-18-25;1-3(2)4(5)6/h1-16H,17-18H2;1H2,2H3,(H,5,6).
What are the key properties of 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid?
3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid has a molecular weight of 422.52 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenyl-2,4-dihydrobenzo[h]chromene;2-methylprop-2-enoic acid is sourced from PubChem (CID 68718700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).