4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]

C29H20O2 — CID 164808787

IUPAC4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]
SMILESC#CCOc1ccc2ccc3c(c2c1)OC1(C=C3C)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H20O2/c1-3-16-30-21-14-12-20-13-15-22-19(2)18-29(31-28(22)25(20)17-21)26-10-6-4-8-23(26)24-9-5-7-11-27(24)29/h1,4-15,17-18H,16H2,2H3
InChIKeyZQIWRRXCNKTZRN-UHFFFAOYSA-N
MW400.48 g/mol
LogP6.57
Rot. Bonds2

About 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]

4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene] (PubChem CID 164808787) has the molecular formula C29H20O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene].

Molecular Properties

Compound Name4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]
PubChem CID164808787
Molecular FormulaC29H20O2
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Name4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]
SMILESC#CCOc1ccc2ccc3c(c2c1)OC1(C=C3C)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H20O2/c1-3-16-30-21-14-12-20-13-15-22-19(2)18-29(31-28(22)25(20)17-21)26-10-6-4-8-23(26)24-9-5-7-11-27(24)29/h1,4-15,17-18H,16H2,2H3
InChIKeyZQIWRRXCNKTZRN-UHFFFAOYSA-N
XLogP6.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]
CID 164808728
tetrakis(9,9-dimethylfluorene);2-prop-2-ynoxyanthracene;decakis(prop-2-ynoxybenzene);2-prop-2-ynoxypyrene;bis(9,9,10,10-tetramethylanthracene)
CID 161203678
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
2-methyl-5-[6-[9-[6-(2-methyl-1,3-dioxoisoindol-5-yl)oxynaphthalen-2-yl]fluoren-9-yl]naphthalen-2-yl]oxyisoindole-1,3-dione;2-methyl-5-[4-[9-[4-(2-methyl-1,3-dioxoisoindol-5-yl)oxyphenyl]fluoren-9-yl]phenoxy]isoindole-1,3-dione;tetrakis(2-prop-2-ynoxynaphthalene)
CID 158575071
4-[9-[4-[6,12-bis(4-hydroxyphenyl)-12-[4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenyl]indeno[1,2-b]fluoren-6-yl]phenyl]fluoren-9-yl]phenol;6,6,12,12-tetrakis(6-ethenoxynaphthalen-2-yl)indeno[1,2-b]fluorene;6,6,12,12-tetrakis(6-prop-1-en-2-yloxynaphthalen-2-yl)indeno[1,2-b]fluorene;6,6,12,12-tetrakis(6-prop-2-ynoxynaphthalen-2-yl)indeno[1,2-b]fluorene
CID 158750184
9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene
CID 177277241
9-methyl-9-(2-prop-2-ynoxyphenyl)fluorene
CID 170050137
9,9-bis(6-ethoxynaphthalen-2-yl)fluorene
CID 166857178
3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene
CID 102522852
[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate
CID 177324263
2'-[(1Z)-buta-1,3-dienyl]-1,1'-dimethyl-8-[9-[4-[4-[5-[4'-methyl-6'-[(4-prop-2-ynoxyphenyl)methyl]spiro[benzo[b]fluorene-11,2'-chromene]-7-yl]-9-(6-prop-2-ynoxynaphthalen-2-yl)-4a,9a-dihydrofluoren-9-yl]phenyl]phenyl]fluoren-9-yl]spiro[benzo[f]chromene-3,3'-cyclopenta[b]naphthalene]
CID 167138497

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]?
The IUPAC name of 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene] (CID 164808787) is 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene].
What is the SMILES notation for 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]?
The canonical SMILES for 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene] is C#CCOc1ccc2ccc3c(c2c1)OC1(C=C3C)c2ccccc2-c2ccccc21.
What is the InChIKey of 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]?
The InChIKey is ZQIWRRXCNKTZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O2/c1-3-16-30-21-14-12-20-13-15-22-19(2)18-29(31-28(22)25(20)17-21)26-10-6-4-8-23(26)24-9-5-7-11-27(24)29/h1,4-15,17-18H,16H2,2H3.
What are the key properties of 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]?
4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene] has a molecular weight of 400.48 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene] is sourced from PubChem (CID 164808787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).