1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid

C29H22O2 — CID 174556385

IUPAC1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1-c1ccc2c(ccc3c4c(ccc32)CCCC4)c1
InChIInChI=1S/C29H22O2/c30-29(31)27-16-10-19-6-2-4-8-24(19)28(27)21-12-13-23-20(17-21)11-15-25-22-7-3-1-5-18(22)9-14-26(23)25/h2,4,6,8-17H,1,3,5,7H2,(H,30,31)
InChIKeyBXIIUDPPNZQCQA-UHFFFAOYSA-N
MW402.49 g/mol
LogP7.39
Rot. Bonds2

About 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid

1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid (PubChem CID 174556385) has the molecular formula C29H22O2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid
PubChem CID174556385
Molecular FormulaC29H22O2
Molecular Weight402.49 g/mol
Exact Mass402.16
IUPAC Name1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2ccccc2c1-c1ccc2c(ccc3c4c(ccc32)CCCC4)c1
InChIInChI=1S/C29H22O2/c30-29(31)27-16-10-19-6-2-4-8-24(19)28(27)21-12-13-23-20(17-21)11-15-25-22-7-3-1-5-18(22)9-14-26(23)25/h2,4,6,8-17H,1,3,5,7H2,(H,30,31)
InChIKeyBXIIUDPPNZQCQA-UHFFFAOYSA-N
XLogP7.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174257293
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
phenol;1,2,3,4-tetrahydrochrysene
CID 174851188
2,2-dimethylpropane-1,3-diol;phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174280624
CID 174884926
CID 174884926
2-hydroxybenzamide;1,2,3,4-tetrahydrochrysene
CID 174920657
azane;furan-2-carboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174828301
1-hydroxypentan-2-one;1,2,3,4-tetrahydrochrysene
CID 174551823
2-(1,2,3,4-tetrahydrochrysen-5-yl)acetic acid
CID 23622588

Frequently Asked Questions

What is the IUPAC name of 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid?
The IUPAC name of 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid (CID 174556385) is 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid?
The canonical SMILES for 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid is O=C(O)c1ccc2ccccc2c1-c1ccc2c(ccc3c4c(ccc32)CCCC4)c1.
What is the InChIKey of 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid?
The InChIKey is BXIIUDPPNZQCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O2/c30-29(31)27-16-10-19-6-2-4-8-24(19)28(27)21-12-13-23-20(17-21)11-15-25-22-7-3-1-5-18(22)9-14-26(23)25/h2,4,6,8-17H,1,3,5,7H2,(H,30,31).
What are the key properties of 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid?
1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid has a molecular weight of 402.49 g/mol, XLogP of 7.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8,9,10-tetrahydrochrysen-2-yl)naphthalene-2-carboxylic acid is sourced from PubChem (CID 174556385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).