1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]

C29H20O2 — CID 164808728

IUPAC1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]
SMILESC#CCOc1ccc2c3c(ccc2c1)OC1(C=C3C)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H20O2/c1-3-16-30-21-13-14-22-20(17-21)12-15-27-28(22)19(2)18-29(31-27)25-10-6-4-8-23(25)24-9-5-7-11-26(24)29/h1,4-15,17-18H,16H2,2H3
InChIKeyIIULLZMQTYLPPW-UHFFFAOYSA-N
MW400.48 g/mol
LogP6.57
Rot. Bonds2

About 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]

1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene] (PubChem CID 164808728) has the molecular formula C29H20O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene].

Molecular Properties

Compound Name1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]
PubChem CID164808728
Molecular FormulaC29H20O2
Molecular Weight400.48 g/mol
Exact Mass400.15
IUPAC Name1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]
SMILESC#CCOc1ccc2c3c(ccc2c1)OC1(C=C3C)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H20O2/c1-3-16-30-21-13-14-22-20(17-21)12-15-27-28(22)19(2)18-29(31-27)25-10-6-4-8-23(25)24-9-5-7-11-26(24)29/h1,4-15,17-18H,16H2,2H3
InChIKeyIIULLZMQTYLPPW-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

4-methyl-9-prop-2-ynoxyspiro[benzo[h]chromene-2,9'-fluorene]
CID 164808787
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
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
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-(4-propylphenyl)-7,19-bis(prop-2-ynoxy)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
CID 156628526
3'-hydroxy-6'-prop-2-ynoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11667826
6-phenyl-1-(6-phenyl-2-prop-2-ynoxynaphthalen-1-yl)-2-prop-2-ynoxynaphthalene
CID 141246680
2-prop-2-ynoxy-1-(2-prop-2-ynoxynaphthalen-1-yl)naphthalene
CID 11175897
spiro[benzo[f]chromene-3,9'-fluorene]-8-yl trifluoromethanesulfonate
CID 101359754
7-[9-[1,3-dioxo-2-(6-prop-2-ynoxynaphthalen-1-yl)-3a,4,4a,5a,6,7,8,9,9a,10a,11,11a-dodecahydrooxanthreno[2,3-c]pyrrol-7-yl]fluoren-9-yl]-2-(6-prop-2-ynoxynaphthalen-1-yl)-3a,4,4a,5a,6,7,8,9,9a,10a,11,11a-dodecahydrooxanthreno[2,3-c]pyrrole-1,3-dione
CID 165031963
[9-(2-methylphenyl)-3,6-bis(prop-2-ynoxy)xanthen-9-yl] formate
CID 177324263
9-methyl-9-(2-prop-2-ynoxyphenyl)fluorene
CID 170050137

Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]?
The IUPAC name of 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene] (CID 164808728) is 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene].
What is the SMILES notation for 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]?
The canonical SMILES for 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene] is C#CCOc1ccc2c3c(ccc2c1)OC1(C=C3C)c2ccccc2-c2ccccc21.
What is the InChIKey of 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]?
The InChIKey is IIULLZMQTYLPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O2/c1-3-16-30-21-13-14-22-20(17-21)12-15-27-28(22)19(2)18-29(31-27)25-10-6-4-8-23(25)24-9-5-7-11-26(24)29/h1,4-15,17-18H,16H2,2H3.
What are the key properties of 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene]?
1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-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 1-methyl-8-prop-2-ynoxyspiro[benzo[f]chromene-3,9'-fluorene] is sourced from PubChem (CID 164808728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).