1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid

C27H18O7 — CID 130368637

IUPAC1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid
SMILESCOc1ccc2c(Oc3cc(C(=O)O)cc4c3ccc3ccccc34)c(C(=O)O)cc(O)c2c1
InChIInChI=1S/C27H18O7/c1-33-16-7-9-19-21(12-16)23(28)13-22(27(31)32)25(19)34-24-11-15(26(29)30)10-20-17-5-3-2-4-14(17)6-8-18(20)24/h2-13,28H,1H3,(H,29,30)(H,31,32)
InChIKeyXLZAWCDSUDWXIO-UHFFFAOYSA-N
MW454.43 g/mol
LogP6.05
Rot. Bonds5

About 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid

1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid (PubChem CID 130368637) has the molecular formula C27H18O7 and a molecular weight of 454.43 g/mol. Its IUPAC name is 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid
PubChem CID130368637
Molecular FormulaC27H18O7
Molecular Weight454.43 g/mol
Exact Mass454.11
IUPAC Name1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid
SMILESCOc1ccc2c(Oc3cc(C(=O)O)cc4c3ccc3ccccc34)c(C(=O)O)cc(O)c2c1
InChIInChI=1S/C27H18O7/c1-33-16-7-9-19-21(12-16)23(28)13-22(27(31)32)25(19)34-24-11-15(26(29)30)10-20-17-5-3-2-4-14(17)6-8-18(20)24/h2-13,28H,1H3,(H,29,30)(H,31,32)
InChIKeyXLZAWCDSUDWXIO-UHFFFAOYSA-N
XLogP6.05
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethoxyphenanthrene-9-carboxylic acid;phenanthrene-1-carboxylic acid
CID 141397623
4-hydroxy-6-methoxynaphthalene-2-carboxylic acid
CID 19868719
4-methoxy-2-(2-naphthalen-2-yloxyethoxy)benzoic acid
CID 22687818
3-methoxyphenanthrene-2-carboxylic acid
CID 44721157
7-methoxy-4-(phosphanylmethoxy)naphthalene-2-carboxylic acid
CID 143812778
1-(4-bromophenyl)-4-hydroxy-6-methoxynaphthalene-2-carboxylic acid
CID 170035579
4-hydroxy-8-methoxynaphthalene-2-carboxylic acid
CID 58932978
(2,7-dimethoxynaphthalen-1-yl)-naphthalen-1-ylmethanone
CID 139085652
methyl 1-phenylphenanthrene-3-carboxylate
CID 14065000
6-methoxychrysene
CID 12935769
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid?
The IUPAC name of 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid (CID 130368637) is 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid is COc1ccc2c(Oc3cc(C(=O)O)cc4c3ccc3ccccc34)c(C(=O)O)cc(O)c2c1.
What is the InChIKey of 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid?
The InChIKey is XLZAWCDSUDWXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O7/c1-33-16-7-9-19-21(12-16)23(28)13-22(27(31)32)25(19)34-24-11-15(26(29)30)10-20-17-5-3-2-4-14(17)6-8-18(20)24/h2-13,28H,1H3,(H,29,30)(H,31,32).
What are the key properties of 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid?
1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid has a molecular weight of 454.43 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxy-4-hydroxy-6-methoxynaphthalen-1-yl)oxyphenanthrene-3-carboxylic acid is sourced from PubChem (CID 130368637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).